dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate

C45H53BrK2N18O3 — CID 158759638

IUPACdipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccc(C)cn4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21.Cc1ccc(Br)nc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C22H25N9.C16H20N8.C6H6BrN.CH2O3.2K.H/c1-4-31-21(16-10-23-15(3)24-11-16)29-19-20(26-13-27-22(19)31)28-17-7-8-30(12-17)18-6-5-14(2)9-25-18;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;1-5-2-3-6(7)8-4-5;2-1-4-3;;;/h5-6,9-11,13,17H,4,7-8,12H2,1-3H3,(H,26,27,28);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);2-4H,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t17-;12-;;;;;/m00...../s1
InChIKeyGRPRFFWWSOILAN-PXMZSYHQSA-M
MW1052.14 g/mol
LogP-0.90
Rot. Bonds10

About dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate

dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate (PubChem CID 158759638) has the molecular formula C45H53BrK2N18O3 and a molecular weight of 1052.14 g/mol. Its IUPAC name is dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate
PubChem CID158759638
Molecular FormulaC45H53BrK2N18O3
Molecular Weight1052.14 g/mol
Exact Mass1050.30
IUPAC Namedipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccc(C)cn4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21.Cc1ccc(Br)nc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C22H25N9.C16H20N8.C6H6BrN.CH2O3.2K.H/c1-4-31-21(16-10-23-15(3)24-11-16)29-19-20(26-13-27-22(19)31)28-17-7-8-30(12-17)18-6-5-14(2)9-25-18;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;1-5-2-3-6(7)8-4-5;2-1-4-3;;;/h5-6,9-11,13,17H,4,7-8,12H2,1-3H3,(H,26,27,28);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);2-4H,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t17-;12-;;;;;/m00...../s1
InChIKeyGRPRFFWWSOILAN-PXMZSYHQSA-M
XLogP-0.90
TPSA253.23 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.14
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate?
The IUPAC name of dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate (CID 158759638) is dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate.
What is the SMILES notation for dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate?
The canonical SMILES for dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccc(C)cn4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21.Cc1ccc(Br)nc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate?
The InChIKey is GRPRFFWWSOILAN-PXMZSYHQSA-M. The full InChI is InChI=1S/C22H25N9.C16H20N8.C6H6BrN.CH2O3.2K.H/c1-4-31-21(16-10-23-15(3)24-11-16)29-19-20(26-13-27-22(19)31)28-17-7-8-30(12-17)18-6-5-14(2)9-25-18;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;1-5-2-3-6(7)8-4-5;2-1-4-3;;;/h5-6,9-11,13,17H,4,7-8,12H2,1-3H3,(H,26,27,28);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);2-4H,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t17-;12-;;;;;/m00...../s1.
What are the key properties of dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate?
dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate has a molecular weight of 1052.14 g/mol, XLogP of -0.90, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromo-5-methylpyridine;9-ethyl-N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;hydride;oxido formate is sourced from PubChem (CID 158759638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).