N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide

C25H25N7O3S — CID 56836499

IUPACN-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide
SMILESCN(c1ncccc1CCc1ccnc(Nc2ccc(NC(=O)c3cccnc3)cc2)n1)S(C)(=O)=O
InChIInChI=1S/C25H25N7O3S/c1-32(36(2,34)35)23-18(5-4-15-27-23)7-8-22-13-16-28-25(31-22)30-21-11-9-20(10-12-21)29-24(33)19-6-3-14-26-17-19/h3-6,9-17H,7-8H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyYOVMFVODMKLRCI-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.44
Rot. Bonds9

About N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide

N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide (PubChem CID 56836499) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide
PubChem CID56836499
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC NameN-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide
SMILESCN(c1ncccc1CCc1ccnc(Nc2ccc(NC(=O)c3cccnc3)cc2)n1)S(C)(=O)=O
InChIInChI=1S/C25H25N7O3S/c1-32(36(2,34)35)23-18(5-4-15-27-23)7-8-22-13-16-28-25(31-22)30-21-11-9-20(10-12-21)29-24(33)19-6-3-14-26-17-19/h3-6,9-17H,7-8H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyYOVMFVODMKLRCI-UHFFFAOYSA-N
XLogP3.44
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide (CID 56836499) is N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide is CN(c1ncccc1CCc1ccnc(Nc2ccc(NC(=O)c3cccnc3)cc2)n1)S(C)(=O)=O.
What is the InChIKey of N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide?
The InChIKey is YOVMFVODMKLRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-32(36(2,34)35)23-18(5-4-15-27-23)7-8-22-13-16-28-25(31-22)30-21-11-9-20(10-12-21)29-24(33)19-6-3-14-26-17-19/h3-6,9-17H,7-8H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide?
N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 56836499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).