5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

C30H40ClN7O4S — CID 129120310

IUPAC5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(C)OC(C)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H40ClN7O4S/c1-19(2)43(39,40)29-26(7-6-12-32-29)34-28-24(31)16-33-30(36-28)35-25-9-8-23(15-27(25)41-5)37-13-10-22(11-14-37)38-17-20(3)42-21(4)18-38/h6-9,12,15-16,19-22H,10-11,13-14,17-18H2,1-5H3,(H2,33,34,35,36)
InChIKeyZWABUPJOMNQCMJ-UHFFFAOYSA-N
MW630.22 g/mol
LogP5.28
Rot. Bonds9

About 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 129120310) has the molecular formula C30H40ClN7O4S and a molecular weight of 630.22 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID129120310
Molecular FormulaC30H40ClN7O4S
Molecular Weight630.22 g/mol
Exact Mass629.26
IUPAC Name5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(C)OC(C)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H40ClN7O4S/c1-19(2)43(39,40)29-26(7-6-12-32-29)34-28-24(31)16-33-30(36-28)35-25-9-8-23(15-27(25)41-5)37-13-10-22(11-14-37)38-17-20(3)42-21(4)18-38/h6-9,12,15-16,19-22H,10-11,13-14,17-18H2,1-5H3,(H2,33,34,35,36)
InChIKeyZWABUPJOMNQCMJ-UHFFFAOYSA-N
XLogP5.28
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.22
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (CID 129120310) is 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CC(C)OC(C)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is ZWABUPJOMNQCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O4S/c1-19(2)43(39,40)29-26(7-6-12-32-29)34-28-24(31)16-33-30(36-28)35-25-9-8-23(15-27(25)41-5)37-13-10-22(11-14-37)38-17-20(3)42-21(4)18-38/h6-9,12,15-16,19-22H,10-11,13-14,17-18H2,1-5H3,(H2,33,34,35,36).
What are the key properties of 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 630.22 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).