2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

C17H14ClF2N9O — CID 118575682

IUPAC2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H14ClF2N9O/c1-6(24-14-11(18)13(21)26-17(22)27-14)15-25-12-8(4-7(19)5-9(12)20)16(30)29(15)10-2-3-23-28-10/h2-6H,1H3,(H,23,28)(H5,21,22,24,26,27)/t6-/m0/s1
InChIKeyVLHZKFAKZCIKCG-LURJTMIESA-N
MW433.81 g/mol
LogP2.17
Rot. Bonds4

About 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575682) has the molecular formula C17H14ClF2N9O and a molecular weight of 433.81 g/mol. Its IUPAC name is 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575682
Molecular FormulaC17H14ClF2N9O
Molecular Weight433.81 g/mol
Exact Mass433.10
IUPAC Name2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H14ClF2N9O/c1-6(24-14-11(18)13(21)26-17(22)27-14)15-25-12-8(4-7(19)5-9(12)20)16(30)29(15)10-2-3-23-28-10/h2-6H,1H3,(H,23,28)(H5,21,22,24,26,27)/t6-/m0/s1
InChIKeyVLHZKFAKZCIKCG-LURJTMIESA-N
XLogP2.17
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575682) is 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is VLHZKFAKZCIKCG-LURJTMIESA-N. The full InChI is InChI=1S/C17H14ClF2N9O/c1-6(24-14-11(18)13(21)26-17(22)27-14)15-25-12-8(4-7(19)5-9(12)20)16(30)29(15)10-2-3-23-28-10/h2-6H,1H3,(H,23,28)(H5,21,22,24,26,27)/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 433.81 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6,8-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).