N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide

C28H35N9O3S — CID 121396980

IUPACN-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide
SMILESCc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc(N5CCC5)cc(N5CCOCC5)n4n3)c12
InChIInChI=1S/C28H35N9O3S/c1-19-7-5-8-20-26(19)27(31-28(29-20)33-41(2,38)39)36-12-4-3-9-22(36)21-17-24-30-23(34-10-6-11-34)18-25(37(24)32-21)35-13-15-40-16-14-35/h5,7-8,17-18,22H,3-4,6,9-16H2,1-2H3,(H,29,31,33)
InChIKeyVLLFHYUPQQAKTB-UHFFFAOYSA-N
MW577.72 g/mol
LogP3.13
Rot. Bonds6

About N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide

N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide (PubChem CID 121396980) has the molecular formula C28H35N9O3S and a molecular weight of 577.72 g/mol. Its IUPAC name is N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide
PubChem CID121396980
Molecular FormulaC28H35N9O3S
Molecular Weight577.72 g/mol
Exact Mass577.26
IUPAC NameN-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide
SMILESCc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc(N5CCC5)cc(N5CCOCC5)n4n3)c12
InChIInChI=1S/C28H35N9O3S/c1-19-7-5-8-20-26(19)27(31-28(29-20)33-41(2,38)39)36-12-4-3-9-22(36)21-17-24-30-23(34-10-6-11-34)18-25(37(24)32-21)35-13-15-40-16-14-35/h5,7-8,17-18,22H,3-4,6,9-16H2,1-2H3,(H,29,31,33)
InChIKeyVLLFHYUPQQAKTB-UHFFFAOYSA-N
XLogP3.13
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide with MolForge

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Related Compounds

N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
CID 121396204
4-[5-(azetidin-1-yl)-2-[1-(5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 121396967
4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 121396933
5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine
CID 121406400
acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane
CID 157126440
N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029812
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide
CID 56598504
4-[5-[1-(5-methylquinazolin-4-yl)piperidin-2-yl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]morpholine
CID 121396218
4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 162612371
4-[5-(azetidin-1-yl)-2-[1-(5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[5-(azetidin-1-yl)-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl-bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;4-chloro-5-(trifluoromethyl)quinazoline;2-methoxyethanol
CID 159548194
N-[2-[(2S)-2-[7-(azetidin-1-yl)-5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-(azetidin-1-yl)-5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 158372391
N-[4-chloro-2-[(2S)-2-[7-morpholin-4-yl-5-(1,2-oxazolidin-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598377

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide (CID 121396980) is N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide is Cc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc(N5CCC5)cc(N5CCOCC5)n4n3)c12.
What is the InChIKey of N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide?
The InChIKey is VLLFHYUPQQAKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3S/c1-19-7-5-8-20-26(19)27(31-28(29-20)33-41(2,38)39)36-12-4-3-9-22(36)21-17-24-30-23(34-10-6-11-34)18-25(37(24)32-21)35-13-15-40-16-14-35/h5,7-8,17-18,22H,3-4,6,9-16H2,1-2H3,(H,29,31,33).
What are the key properties of N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide?
N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide has a molecular weight of 577.72 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methylquinazolin-2-yl]methanesulfonamide is sourced from PubChem (CID 121396980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).