5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C32H45ClN8O3S — CID 118549505

IUPAC5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C32H45ClN8O3S/c1-20(2)45(42,43)31-28(19-40(5)38-31)35-30-26(33)18-34-32(37-30)36-27-16-21(3)25(17-29(27)44-24-10-11-24)22-6-8-23(9-7-22)41-14-12-39(4)13-15-41/h16-20,22-24H,6-15H2,1-5H3,(H2,34,35,36,37)
InChIKeyFFEQDKZQOWESHM-UHFFFAOYSA-N
MW657.29 g/mol
LogP5.66
Rot. Bonds10

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549505) has the molecular formula C32H45ClN8O3S and a molecular weight of 657.29 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID118549505
Molecular FormulaC32H45ClN8O3S
Molecular Weight657.29 g/mol
Exact Mass656.30
IUPAC Name5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C32H45ClN8O3S/c1-20(2)45(42,43)31-28(19-40(5)38-31)35-30-26(33)18-34-32(37-30)36-27-16-21(3)25(17-29(27)44-24-10-11-24)22-6-8-23(9-7-22)41-14-12-39(4)13-15-41/h16-20,22-24H,6-15H2,1-5H3,(H2,34,35,36,37)
InChIKeyFFEQDKZQOWESHM-UHFFFAOYSA-N
XLogP5.66
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.29
LogP ≤ 55.66
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-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549505) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is FFEQDKZQOWESHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN8O3S/c1-20(2)45(42,43)31-28(19-40(5)38-31)35-30-26(33)18-34-32(37-30)36-27-16-21(3)25(17-29(27)44-24-10-11-24)22-6-8-23(9-7-22)41-14-12-39(4)13-15-41/h16-20,22-24H,6-15H2,1-5H3,(H2,34,35,36,37).
What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 657.29 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).