2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide

C22H19F2N9O2 — CID 135236439

IUPAC2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C(N)=O)c2c(=O)n1C1=CC=CC(F)(F)C1
InChIInChI=1S/C22H19F2N9O2/c1-10(29-18-13(9-25)16(26)31-21(28)32-18)19-30-14-6-2-5-12(17(27)34)15(14)20(35)33(19)11-4-3-7-22(23,24)8-11/h2-7,10H,8H2,1H3,(H2,27,34)(H5,26,28,29,31,32)
InChIKeyCWSMBPNRWNOHFU-UHFFFAOYSA-N
MW479.45 g/mol
LogP1.93
Rot. Bonds5

About 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide

2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide (PubChem CID 135236439) has the molecular formula C22H19F2N9O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide
PubChem CID135236439
Molecular FormulaC22H19F2N9O2
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C(N)=O)c2c(=O)n1C1=CC=CC(F)(F)C1
InChIInChI=1S/C22H19F2N9O2/c1-10(29-18-13(9-25)16(26)31-21(28)32-18)19-30-14-6-2-5-12(17(27)34)15(14)20(35)33(19)11-4-3-7-22(23,24)8-11/h2-7,10H,8H2,1H3,(H2,27,34)(H5,26,28,29,31,32)
InChIKeyCWSMBPNRWNOHFU-UHFFFAOYSA-N
XLogP1.93
TPSA191.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide with MolForge

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Related Compounds

2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(1S)-1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235765
2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235305
2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90234907
2,4-diamino-6-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235683
2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide
CID 159033089
2,4-diamino-6-[[(1S)-1-[3-[3-(2,2-difluoroethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 135236429
2,4-diamino-6-[1-[3-[3-(difluoromethyl)phenyl]-5-(methyl-methylidene-oxo-λ6-sulfanyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123504746
2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118677658
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide?
The IUPAC name of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide (CID 135236439) is 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide.
What is the SMILES notation for 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide?
The canonical SMILES for 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide is CC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C(N)=O)c2c(=O)n1C1=CC=CC(F)(F)C1.
What is the InChIKey of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide?
The InChIKey is CWSMBPNRWNOHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N9O2/c1-10(29-18-13(9-25)16(26)31-21(28)32-18)19-30-14-6-2-5-12(17(27)34)15(14)20(35)33(19)11-4-3-7-22(23,24)8-11/h2-7,10H,8H2,1H3,(H2,27,34)(H5,26,28,29,31,32).
What are the key properties of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide?
2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide is sourced from PubChem (CID 135236439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).