[3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone

C28H29N7O2 — CID 59272779

IUPAC[3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone
SMILESCOC[C@@H]1CCCN1c1nc(Nc2n[nH]c3c2CN(C(=O)c2ccccc2)C3)cc(-c2ccccc2)n1
InChIInChI=1S/C28H29N7O2/c1-37-18-21-13-8-14-35(21)28-29-23(19-9-4-2-5-10-19)15-25(31-28)30-26-22-16-34(17-24(22)32-33-26)27(36)20-11-6-3-7-12-20/h2-7,9-12,15,21H,8,13-14,16-18H2,1H3,(H2,29,30,31,32,33)/t21-/m0/s1
InChIKeyORMHGPAGZCTLBQ-NRFANRHFSA-N
MW495.59 g/mol
LogP4.38
Rot. Bonds7

About [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone

[3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone (PubChem CID 59272779) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone
PubChem CID59272779
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name[3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone
SMILESCOC[C@@H]1CCCN1c1nc(Nc2n[nH]c3c2CN(C(=O)c2ccccc2)C3)cc(-c2ccccc2)n1
InChIInChI=1S/C28H29N7O2/c1-37-18-21-13-8-14-35(21)28-29-23(19-9-4-2-5-10-19)15-25(31-28)30-26-22-16-34(17-24(22)32-33-26)27(36)20-11-6-3-7-12-20/h2-7,9-12,15,21H,8,13-14,16-18H2,1H3,(H2,29,30,31,32,33)/t21-/m0/s1
InChIKeyORMHGPAGZCTLBQ-NRFANRHFSA-N
XLogP4.38
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone?
The IUPAC name of [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone (CID 59272779) is [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone.
What is the SMILES notation for [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone?
The canonical SMILES for [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone is COC[C@@H]1CCCN1c1nc(Nc2n[nH]c3c2CN(C(=O)c2ccccc2)C3)cc(-c2ccccc2)n1.
What is the InChIKey of [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone?
The InChIKey is ORMHGPAGZCTLBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-37-18-21-13-8-14-35(21)28-29-23(19-9-4-2-5-10-19)15-25(31-28)30-26-22-16-34(17-24(22)32-33-26)27(36)20-11-6-3-7-12-20/h2-7,9-12,15,21H,8,13-14,16-18H2,1H3,(H2,29,30,31,32,33)/t21-/m0/s1.
What are the key properties of [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone?
[3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone has a molecular weight of 495.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-phenylpyrimidin-4-yl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-phenylmethanone is sourced from PubChem (CID 59272779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).