4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine

C29H31ClN10O — CID 15950063

IUPAC4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ncnc(NCCN3CCOCC3)c2C)ncn1
InChIInChI=1S/C29H31ClN10O/c1-19-6-5-7-21(30)26(19)38-29-36-22-8-3-4-9-23(22)40(29)25-16-24(32-17-33-25)37-28-20(2)27(34-18-35-28)31-10-11-39-12-14-41-15-13-39/h3-9,16-18H,10-15H2,1-2H3,(H,36,38)(H2,31,32,33,34,35,37)
InChIKeyYBWMFEGKCNSVBL-UHFFFAOYSA-N
MW571.09 g/mol
LogP5.11
Rot. Bonds9

About 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine

4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine (PubChem CID 15950063) has the molecular formula C29H31ClN10O and a molecular weight of 571.09 g/mol. Its IUPAC name is 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine
PubChem CID15950063
Molecular FormulaC29H31ClN10O
Molecular Weight571.09 g/mol
Exact Mass570.24
IUPAC Name4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ncnc(NCCN3CCOCC3)c2C)ncn1
InChIInChI=1S/C29H31ClN10O/c1-19-6-5-7-21(30)26(19)38-29-36-22-8-3-4-9-23(22)40(29)25-16-24(32-17-33-25)37-28-20(2)27(34-18-35-28)31-10-11-39-12-14-41-15-13-39/h3-9,16-18H,10-15H2,1-2H3,(H,36,38)(H2,31,32,33,34,35,37)
InChIKeyYBWMFEGKCNSVBL-UHFFFAOYSA-N
XLogP5.11
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine (CID 15950063) is 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine is Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ncnc(NCCN3CCOCC3)c2C)ncn1.
What is the InChIKey of 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is YBWMFEGKCNSVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN10O/c1-19-6-5-7-21(30)26(19)38-29-36-22-8-3-4-9-23(22)40(29)25-16-24(32-17-33-25)37-28-20(2)27(34-18-35-28)31-10-11-39-12-14-41-15-13-39/h3-9,16-18H,10-15H2,1-2H3,(H,36,38)(H2,31,32,33,34,35,37).
What are the key properties of 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine?
4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 571.09 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[2-(2-chloro-6-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]-5-methyl-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 15950063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).