2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H16ClF2N9O — CID 86763234

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)F)c1
InChIInChI=1S/C21H16ClF2N9O/c1-9(29-18-12(6-25)17(26)31-21(27)32-18)19-30-14-4-2-3-13(22)15(14)20(34)33(19)11-5-10(16(23)24)7-28-8-11/h2-5,7-9,16H,1H3,(H5,26,27,29,31,32)/t9-/m0/s1
InChIKeyXKALDVPXFITAMH-VIFPVBQESA-N
MW483.87 g/mol
LogP3.37
Rot. Bonds5

About 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763234) has the molecular formula C21H16ClF2N9O and a molecular weight of 483.87 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763234
Molecular FormulaC21H16ClF2N9O
Molecular Weight483.87 g/mol
Exact Mass483.11
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)F)c1
InChIInChI=1S/C21H16ClF2N9O/c1-9(29-18-12(6-25)17(26)31-21(27)32-18)19-30-14-4-2-3-13(22)15(14)20(34)33(19)11-5-10(16(23)24)7-28-8-11/h2-5,7-9,16H,1H3,(H5,26,27,29,31,32)/t9-/m0/s1
InChIKeyXKALDVPXFITAMH-VIFPVBQESA-N
XLogP3.37
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86763234) is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)F)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is XKALDVPXFITAMH-VIFPVBQESA-N. The full InChI is InChI=1S/C21H16ClF2N9O/c1-9(29-18-12(6-25)17(26)31-21(27)32-18)19-30-14-4-2-3-13(22)15(14)20(34)33(19)11-5-10(16(23)24)7-28-8-11/h2-5,7-9,16H,1H3,(H5,26,27,29,31,32)/t9-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 483.87 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)-3-pyridinyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).