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

C20H18ClN9 — CID 155223185

IUPAC2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIInChI=1S/C20H18ClN9/c1-2-15(26-19-14(9-22)18(23)27-20(24)28-19)17-13-6-5-11(21)8-16(13)30(29-17)12-4-3-7-25-10-12/h3-8,10,15H,2H2,1H3,(H5,23,24,26,27,28)
InChIKeyVTCNQSUIAAFERP-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.46
Rot. Bonds5

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

2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile (PubChem CID 155223185) has the molecular formula C20H18ClN9 and a molecular weight of 419.88 g/mol. Its IUPAC name is 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile
PubChem CID155223185
Molecular FormulaC20H18ClN9
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIInChI=1S/C20H18ClN9/c1-2-15(26-19-14(9-22)18(23)27-20(24)28-19)17-13-6-5-11(21)8-16(13)30(29-17)12-4-3-7-25-10-12/h3-8,10,15H,2H2,1H3,(H5,23,24,26,27,28)
InChIKeyVTCNQSUIAAFERP-UHFFFAOYSA-N
XLogP3.46
TPSA144.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.46
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-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile (CID 155223185) is 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile is CCC(Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12.
What is the InChIKey of 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile?
The InChIKey is VTCNQSUIAAFERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN9/c1-2-15(26-19-14(9-22)18(23)27-20(24)28-19)17-13-6-5-11(21)8-16(13)30(29-17)12-4-3-7-25-10-12/h3-8,10,15H,2H2,1H3,(H5,23,24,26,27,28).
What are the key properties of 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile has a molecular weight of 419.88 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155223185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).