N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide

C21H32N6O3S — CID 151910912

IUPACN-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
SMILESCC(C)c1cc2n(n1)[C@@H](COC1CCN(c3ncccn3)CC1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C21H32N6O3S/c1-15(2)19-13-16-5-6-18(25-31(3,28)29)20(27(16)24-19)14-30-17-7-11-26(12-8-17)21-22-9-4-10-23-21/h4,9-10,13,15,17-18,20,25H,5-8,11-12,14H2,1-3H3/t18-,20-/m0/s1
InChIKeySUTARHSQDHRJKK-ICSRJNTNSA-N
MW448.59 g/mol
LogP1.89
Rot. Bonds7

About N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide

N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide (PubChem CID 151910912) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
PubChem CID151910912
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC NameN-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
SMILESCC(C)c1cc2n(n1)[C@@H](COC1CCN(c3ncccn3)CC1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C21H32N6O3S/c1-15(2)19-13-16-5-6-18(25-31(3,28)29)20(27(16)24-19)14-30-17-7-11-26(12-8-17)21-22-9-4-10-23-21/h4,9-10,13,15,17-18,20,25H,5-8,11-12,14H2,1-3H3/t18-,20-/m0/s1
InChIKeySUTARHSQDHRJKK-ICSRJNTNSA-N
XLogP1.89
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?
The IUPAC name of N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide (CID 151910912) is N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?
The canonical SMILES for N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide is CC(C)c1cc2n(n1)[C@@H](COC1CCN(c3ncccn3)CC1)[C@@H](NS(C)(=O)=O)CC2.
What is the InChIKey of N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?
The InChIKey is SUTARHSQDHRJKK-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-15(2)19-13-16-5-6-18(25-31(3,28)29)20(27(16)24-19)14-30-17-7-11-26(12-8-17)21-22-9-4-10-23-21/h4,9-10,13,15,17-18,20,25H,5-8,11-12,14H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?
N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide has a molecular weight of 448.59 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide is sourced from PubChem (CID 151910912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).