N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide

C31H42N8O4S — CID 5329840

IUPACN-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide
SMILESCN(c1ccc(NC(=O)N2CCN(CCCN3CCOCC3)CC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C31H42N8O4S/c1-36(29-12-13-32-30(35-29)33-26-6-4-25(5-7-26)24-44(2,41)42)28-10-8-27(9-11-28)34-31(40)39-18-16-37(17-19-39)14-3-15-38-20-22-43-23-21-38/h4-13H,3,14-24H2,1-2H3,(H,34,40)(H,32,33,35)
InChIKeyLXRPUDXQPODNSL-UHFFFAOYSA-N
MW622.80 g/mol
LogP3.40
Rot. Bonds11

About N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide

N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide (PubChem CID 5329840) has the molecular formula C31H42N8O4S and a molecular weight of 622.80 g/mol. Its IUPAC name is N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide
PubChem CID5329840
Molecular FormulaC31H42N8O4S
Molecular Weight622.80 g/mol
Exact Mass622.30
IUPAC NameN-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide
SMILESCN(c1ccc(NC(=O)N2CCN(CCCN3CCOCC3)CC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C31H42N8O4S/c1-36(29-12-13-32-30(35-29)33-26-6-4-25(5-7-26)24-44(2,41)42)28-10-8-27(9-11-28)34-31(40)39-18-16-37(17-19-39)14-3-15-38-20-22-43-23-21-38/h4-13H,3,14-24H2,1-2H3,(H,34,40)(H,32,33,35)
InChIKeyLXRPUDXQPODNSL-UHFFFAOYSA-N
XLogP3.40
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.80
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide (CID 5329840) is N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide is CN(c1ccc(NC(=O)N2CCN(CCCN3CCOCC3)CC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide?
The InChIKey is LXRPUDXQPODNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4S/c1-36(29-12-13-32-30(35-29)33-26-6-4-25(5-7-26)24-44(2,41)42)28-10-8-27(9-11-28)34-31(40)39-18-16-37(17-19-39)14-3-15-38-20-22-43-23-21-38/h4-13H,3,14-24H2,1-2H3,(H,34,40)(H,32,33,35).
What are the key properties of N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide?
N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide has a molecular weight of 622.80 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-4-(3-morpholin-4-ylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 5329840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).