dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate

C54H56BrF5K2N14O9 — CID 167693475

IUPACdipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate
SMILESCOCCCn1c(C(C)Br)nc2ccccc2c1=O.COCCCn1c(C(C)n2nc(-c3ccc(OC)c(F)c3F)c3c(N)ncnc32)nc2ccccc2c1=O.COc1ccc(-c2[nH]nc3ncnc(N)c23)c(F)c1F.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C26H25F2N7O3.C14H17BrN2O2.C12H9F2N5O.CH3F.CH2O3.2K.H/c1-14(24-32-17-8-5-4-7-15(17)26(36)34(24)11-6-12-37-2)35-25-19(23(29)30-13-31-25)22(33-35)16-9-10-18(38-3)21(28)20(16)27;1-10(15)13-16-12-7-4-3-6-11(12)14(18)17(13)8-5-9-19-2;1-20-6-3-2-5(8(13)9(6)14)10-7-11(15)16-4-17-12(7)19-18-10;1-2;2-1-4-3;;;/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,29,30,31);3-4,6-7,10H,5,8-9H2,1-2H3;2-4H,1H3,(H3,15,16,17,18,19);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyBSIRLXSJQZWEHJ-SPWDEMCOSA-M
MW1299.23 g/mol
LogP1.64
Rot. Bonds16

About dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate

dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate (PubChem CID 167693475) has the molecular formula C54H56BrF5K2N14O9 and a molecular weight of 1299.23 g/mol. Its IUPAC name is dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate
PubChem CID167693475
Molecular FormulaC54H56BrF5K2N14O9
Molecular Weight1299.23 g/mol
Exact Mass1297.28
IUPAC Namedipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate
SMILESCOCCCn1c(C(C)Br)nc2ccccc2c1=O.COCCCn1c(C(C)n2nc(-c3ccc(OC)c(F)c3F)c3c(N)ncnc32)nc2ccccc2c1=O.COc1ccc(-c2[nH]nc3ncnc(N)c23)c(F)c1F.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C26H25F2N7O3.C14H17BrN2O2.C12H9F2N5O.CH3F.CH2O3.2K.H/c1-14(24-32-17-8-5-4-7-15(17)26(36)34(24)11-6-12-37-2)35-25-19(23(29)30-13-31-25)22(33-35)16-9-10-18(38-3)21(28)20(16)27;1-10(15)13-16-12-7-4-3-6-11(12)14(18)17(13)8-5-9-19-2;1-20-6-3-2-5(8(13)9(6)14)10-7-11(15)16-4-17-12(7)19-18-10;1-2;2-1-4-3;;;/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,29,30,31);3-4,6-7,10H,5,8-9H2,1-2H3;2-4H,1H3,(H3,15,16,17,18,19);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyBSIRLXSJQZWEHJ-SPWDEMCOSA-M
XLogP1.64
TPSA306.16 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.23
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate?
The IUPAC name of dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate (CID 167693475) is dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate.
What is the SMILES notation for dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate?
The canonical SMILES for dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate is COCCCn1c(C(C)Br)nc2ccccc2c1=O.COCCCn1c(C(C)n2nc(-c3ccc(OC)c(F)c3F)c3c(N)ncnc32)nc2ccccc2c1=O.COc1ccc(-c2[nH]nc3ncnc(N)c23)c(F)c1F.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate?
The InChIKey is BSIRLXSJQZWEHJ-SPWDEMCOSA-M. The full InChI is InChI=1S/C26H25F2N7O3.C14H17BrN2O2.C12H9F2N5O.CH3F.CH2O3.2K.H/c1-14(24-32-17-8-5-4-7-15(17)26(36)34(24)11-6-12-37-2)35-25-19(23(29)30-13-31-25)22(33-35)16-9-10-18(38-3)21(28)20(16)27;1-10(15)13-16-12-7-4-3-6-11(12)14(18)17(13)8-5-9-19-2;1-20-6-3-2-5(8(13)9(6)14)10-7-11(15)16-4-17-12(7)19-18-10;1-2;2-1-4-3;;;/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,29,30,31);3-4,6-7,10H,5,8-9H2,1-2H3;2-4H,1H3,(H3,15,16,17,18,19);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate?
dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate has a molecular weight of 1299.23 g/mol, XLogP of 1.64, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate is sourced from PubChem (CID 167693475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).