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

C27H29ClN10O — CID 118572572

IUPAC2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29ClN10O/c1-2-20(32-24-18(15-29)23(30)34-27(31)35-24)25-33-21-10-6-9-19(28)22(21)26(39)38(25)37-13-11-36(12-14-37)16-17-7-4-3-5-8-17/h3-10,20H,2,11-14,16H2,1H3,(H5,30,31,32,34,35)
InChIKeyYISMBGUGJRDEJJ-UHFFFAOYSA-N
MW545.05 g/mol
LogP2.89
Rot. Bonds7

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

2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile (PubChem CID 118572572) has the molecular formula C27H29ClN10O and a molecular weight of 545.05 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
PubChem CID118572572
Molecular FormulaC27H29ClN10O
Molecular Weight545.05 g/mol
Exact Mass544.22
IUPAC Name2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29ClN10O/c1-2-20(32-24-18(15-29)23(30)34-27(31)35-24)25-33-21-10-6-9-19(28)22(21)26(39)38(25)37-13-11-36(12-14-37)16-17-7-4-3-5-8-17/h3-10,20H,2,11-14,16H2,1H3,(H5,30,31,32,34,35)
InChIKeyYISMBGUGJRDEJJ-UHFFFAOYSA-N
XLogP2.89
TPSA155.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile (CID 118572572) is 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile is CCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
The InChIKey is YISMBGUGJRDEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN10O/c1-2-20(32-24-18(15-29)23(30)34-27(31)35-24)25-33-21-10-6-9-19(28)22(21)26(39)38(25)37-13-11-36(12-14-37)16-17-7-4-3-5-8-17/h3-10,20H,2,11-14,16H2,1H3,(H5,30,31,32,34,35).
What are the key properties of 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile has a molecular weight of 545.05 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118572572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).