[4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone

C26H34N8O2 — CID 70685272

IUPAC[4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCn1cc(Nc2ncc3cnn(C4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CN1CCOCC1
InChIInChI=1S/C26H34N8O2/c1-31-15-20(12-23(31)25(35)33-4-2-3-21(33)16-32-5-7-36-8-6-32)29-26-27-13-19-14-28-34(24(19)30-26)22-10-17-9-18(17)11-22/h12-15,17-18,21-22H,2-11,16H2,1H3,(H,27,29,30)/t17-,18+,21-,22?/m1/s1
InChIKeyMBKBRIBQHFBRHO-FWZHVETRSA-N
MW490.61 g/mol
LogP2.82
Rot. Bonds6

About [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone

[4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70685272) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70685272
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name[4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCn1cc(Nc2ncc3cnn(C4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CN1CCOCC1
InChIInChI=1S/C26H34N8O2/c1-31-15-20(12-23(31)25(35)33-4-2-3-21(33)16-32-5-7-36-8-6-32)29-26-27-13-19-14-28-34(24(19)30-26)22-10-17-9-18(17)11-22/h12-15,17-18,21-22H,2-11,16H2,1H3,(H,27,29,30)/t17-,18+,21-,22?/m1/s1
InChIKeyMBKBRIBQHFBRHO-FWZHVETRSA-N
XLogP2.82
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 70685272) is [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone is Cn1cc(Nc2ncc3cnn(C4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CN1CCOCC1.
What is the InChIKey of [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MBKBRIBQHFBRHO-FWZHVETRSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-31-15-20(12-23(31)25(35)33-4-2-3-21(33)16-32-5-7-36-8-6-32)29-26-27-13-19-14-28-34(24(19)30-26)22-10-17-9-18(17)11-22/h12-15,17-18,21-22H,2-11,16H2,1H3,(H,27,29,30)/t17-,18+,21-,22?/m1/s1.
What are the key properties of [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 490.61 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrol-2-yl]-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70685272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).