4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C25H27ClN6O — CID 66783308

IUPAC4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1c(Nc2ccc(Cl)c3[nH]ccc23)nc(N)nc1-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H27ClN6O/c1-16-22(17-4-6-18(7-5-17)33-15-14-32-12-2-3-13-32)30-25(27)31-24(16)29-21-9-8-20(26)23-19(21)10-11-28-23/h4-11,28H,2-3,12-15H2,1H3,(H3,27,29,30,31)
InChIKeyWDBZDPKLJNAOLS-UHFFFAOYSA-N
MW462.99 g/mol
LogP5.39
Rot. Bonds7

About 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 66783308) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID66783308
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1c(Nc2ccc(Cl)c3[nH]ccc23)nc(N)nc1-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H27ClN6O/c1-16-22(17-4-6-18(7-5-17)33-15-14-32-12-2-3-13-32)30-25(27)31-24(16)29-21-9-8-20(26)23-19(21)10-11-28-23/h4-11,28H,2-3,12-15H2,1H3,(H3,27,29,30,31)
InChIKeyWDBZDPKLJNAOLS-UHFFFAOYSA-N
XLogP5.39
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.99
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 66783308) is 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is Cc1c(Nc2ccc(Cl)c3[nH]ccc23)nc(N)nc1-c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WDBZDPKLJNAOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-16-22(17-4-6-18(7-5-17)33-15-14-32-12-2-3-13-32)30-25(27)31-24(16)29-21-9-8-20(26)23-19(21)10-11-28-23/h4-11,28H,2-3,12-15H2,1H3,(H3,27,29,30,31).
What are the key properties of 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 462.99 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66783308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).