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

C19H16ClN9 — CID 153046650

IUPAC2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIInChI=1S/C19H16ClN9/c1-10(25-18-14(8-21)17(22)26-19(23)27-18)16-13-5-4-11(20)7-15(13)29(28-16)12-3-2-6-24-9-12/h2-7,9-10H,1H3,(H5,22,23,25,26,27)/t10-/m0/s1
InChIKeyVGSSLTPCGYPSOR-JTQLQIEISA-N
MW405.85 g/mol
LogP3.07
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 153046650) has the molecular formula C19H16ClN9 and a molecular weight of 405.85 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID153046650
Molecular FormulaC19H16ClN9
Molecular Weight405.85 g/mol
Exact Mass405.12
IUPAC Name2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIInChI=1S/C19H16ClN9/c1-10(25-18-14(8-21)17(22)26-19(23)27-18)16-13-5-4-11(20)7-15(13)29(28-16)12-3-2-6-24-9-12/h2-7,9-10H,1H3,(H5,22,23,25,26,27)/t10-/m0/s1
InChIKeyVGSSLTPCGYPSOR-JTQLQIEISA-N
XLogP3.07
TPSA144.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 153046650) is 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VGSSLTPCGYPSOR-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16ClN9/c1-10(25-18-14(8-21)17(22)26-19(23)27-18)16-13-5-4-11(20)7-15(13)29(28-16)12-3-2-6-24-9-12/h2-7,9-10H,1H3,(H5,22,23,25,26,27)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 405.85 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 153046650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).