5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C24H30ClN7O — CID 126736751

IUPAC5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC3CC3)ncc2Cl)n[nH]1
InChIInChI=1S/C24H30ClN7O/c1-14-10-20(21(33-17-4-5-17)12-18(14)16-6-8-32(3)9-7-16)27-24-26-13-19(25)23(29-24)28-22-11-15(2)30-31-22/h10-13,16-17H,4-9H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyXKXFIOJCQSRFIZ-UHFFFAOYSA-N
MW468.01 g/mol
LogP5.31
Rot. Bonds7

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 126736751) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID126736751
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC Name5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC3CC3)ncc2Cl)n[nH]1
InChIInChI=1S/C24H30ClN7O/c1-14-10-20(21(33-17-4-5-17)12-18(14)16-6-8-32(3)9-7-16)27-24-26-13-19(25)23(29-24)28-22-11-15(2)30-31-22/h10-13,16-17H,4-9H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyXKXFIOJCQSRFIZ-UHFFFAOYSA-N
XLogP5.31
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.01
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 126736751) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC3CC3)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is XKXFIOJCQSRFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-14-10-20(21(33-17-4-5-17)12-18(14)16-6-8-32(3)9-7-16)27-24-26-13-19(25)23(29-24)28-22-11-15(2)30-31-22/h10-13,16-17H,4-9H2,1-3H3,(H3,26,27,28,29,30,31).
What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 468.01 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126736751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).