2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H20ClFN8O2 — CID 144977745

IUPAC2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1CC1CC(O)C1
InChIInChI=1S/C20H20ClFN8O2/c1-8(26-17-13(6-23)16(24)28-20(25)29-17)18-27-15-12(4-10(22)5-14(15)21)19(32)30(18)7-9-2-11(31)3-9/h4-5,8-9,11,31H,2-3,7H2,1H3,(H5,24,25,26,28,29)/t8-,9?,11?/m0/s1
InChIKeyHBZOKCGOFDGIMX-SILCLGDVSA-N
MW458.89 g/mol
LogP1.96
Rot. Bonds5

About 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 144977745) has the molecular formula C20H20ClFN8O2 and a molecular weight of 458.89 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID144977745
Molecular FormulaC20H20ClFN8O2
Molecular Weight458.89 g/mol
Exact Mass458.14
IUPAC Name2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1CC1CC(O)C1
InChIInChI=1S/C20H20ClFN8O2/c1-8(26-17-13(6-23)16(24)28-20(25)29-17)18-27-15-12(4-10(22)5-14(15)21)19(32)30(18)7-9-2-11(31)3-9/h4-5,8-9,11,31H,2-3,7H2,1H3,(H5,24,25,26,28,29)/t8-,9?,11?/m0/s1
InChIKeyHBZOKCGOFDGIMX-SILCLGDVSA-N
XLogP1.96
TPSA168.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 144977745) is 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1CC1CC(O)C1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HBZOKCGOFDGIMX-SILCLGDVSA-N. The full InChI is InChI=1S/C20H20ClFN8O2/c1-8(26-17-13(6-23)16(24)28-20(25)29-17)18-27-15-12(4-10(22)5-14(15)21)19(32)30(18)7-9-2-11(31)3-9/h4-5,8-9,11,31H,2-3,7H2,1H3,(H5,24,25,26,28,29)/t8-,9?,11?/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 458.89 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 144977745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).