(3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide

C26H36N6OSn — CID 163788782

IUPAC(3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
SMILESCc1ccc([Sn](C)(C)C)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CC[C@H](C)C3)c2n1
InChIInChI=1S/C23H27N6O.3CH3.Sn/c1-16-9-12-27(15-16)23(30)25-19-14-24-29-13-10-21(26-22(19)29)28-11-5-8-20(28)18-7-4-3-6-17(18)2;;;;/h3,6-7,10,13-14,16,20H,5,8-9,11-12,15H2,1-2H3,(H,25,30);3*1H3;/t16-,20+;;;;/m0..../s1
InChIKeyPZRHMKSLZIMRPQ-NYCWAWNDSA-N
MW567.33 g/mol
LogP4.80
Rot. Bonds4

About (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide

(3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 163788782) has the molecular formula C26H36N6OSn and a molecular weight of 567.33 g/mol. Its IUPAC name is (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID163788782
Molecular FormulaC26H36N6OSn
Molecular Weight567.33 g/mol
Exact Mass568.20
IUPAC Name(3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
SMILESCc1ccc([Sn](C)(C)C)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CC[C@H](C)C3)c2n1
InChIInChI=1S/C23H27N6O.3CH3.Sn/c1-16-9-12-27(15-16)23(30)25-19-14-24-29-13-10-21(26-22(19)29)28-11-5-8-20(28)18-7-4-3-6-17(18)2;;;;/h3,6-7,10,13-14,16,20H,5,8-9,11-12,15H2,1-2H3,(H,25,30);3*1H3;/t16-,20+;;;;/m0..../s1
InChIKeyPZRHMKSLZIMRPQ-NYCWAWNDSA-N
XLogP4.80
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide (CID 163788782) is (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide is Cc1ccc([Sn](C)(C)C)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CC[C@H](C)C3)c2n1.
What is the InChIKey of (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is PZRHMKSLZIMRPQ-NYCWAWNDSA-N. The full InChI is InChI=1S/C23H27N6O.3CH3.Sn/c1-16-9-12-27(15-16)23(30)25-19-14-24-29-13-10-21(26-22(19)29)28-11-5-8-20(28)18-7-4-3-6-17(18)2;;;;/h3,6-7,10,13-14,16,20H,5,8-9,11-12,15H2,1-2H3,(H,25,30);3*1H3;/t16-,20+;;;;/m0..../s1.
What are the key properties of (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
(3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 567.33 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 163788782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).