N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C27H35N7O2S — CID 123981059

IUPACN-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1ccccc1)c1nccc(N2CCC3(CCN(c4ccncc4)CC3)CC2)n1
InChIInChI=1S/C27H35N7O2S/c1-32(22-17-30-37(35,36)24-5-3-2-4-6-24)26-29-16-9-25(31-26)34-20-12-27(13-21-34)10-18-33(19-11-27)23-7-14-28-15-8-23/h2-9,14-16,30H,10-13,17-22H2,1H3
InChIKeyIPOMGAFFVFVBKQ-UHFFFAOYSA-N
MW521.69 g/mol
LogP3.17
Rot. Bonds8

About N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 123981059) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID123981059
Molecular FormulaC27H35N7O2S
Molecular Weight521.69 g/mol
Exact Mass521.26
IUPAC NameN-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1ccccc1)c1nccc(N2CCC3(CCN(c4ccncc4)CC3)CC2)n1
InChIInChI=1S/C27H35N7O2S/c1-32(22-17-30-37(35,36)24-5-3-2-4-6-24)26-29-16-9-25(31-26)34-20-12-27(13-21-34)10-18-33(19-11-27)23-7-14-28-15-8-23/h2-9,14-16,30H,10-13,17-22H2,1H3
InChIKeyIPOMGAFFVFVBKQ-UHFFFAOYSA-N
XLogP3.17
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 123981059) is N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is CN(CCNS(=O)(=O)c1ccccc1)c1nccc(N2CCC3(CCN(c4ccncc4)CC3)CC2)n1.
What is the InChIKey of N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is IPOMGAFFVFVBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-32(22-17-30-37(35,36)24-5-3-2-4-6-24)26-29-16-9-25(31-26)34-20-12-27(13-21-34)10-18-33(19-11-27)23-7-14-28-15-8-23/h2-9,14-16,30H,10-13,17-22H2,1H3.
What are the key properties of N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 521.69 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 123981059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).