trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol

C23H29N7O — CID 167233367

About trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol

trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol (PubChem CID 167233367) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol
• PubChem CID: 167233367
• Molecular Formula: C23H29N7O
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.24
• IUPAC Name: trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol
• SMILES: Cc1[nH]ncc1-c1nc(N2CCC3(CC2)CCN([C@H]2CC[C@@H]2O)C3)c2ccncc2n1
• InChI: InChI=1S/C23H29N7O/c1-15-17(12-25-28-15)21-26-18-13-24-8-4-16(18)22(27-21)29-9-5-23(6-10-29)7-11-30(14-23)19-2-3-20(19)31/h4,8,12-13,19-20,31H,2-3,5-7,9-11,14H2,1H3,(H,25,28)/t19-,20-/m0/s1
• InChIKey: LHPJAKOHBMAAEP-PMACEKPBSA-N
• XLogP: 2.54
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol (CID 167233367) is trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol is Cc1[nH]ncc1-c1nc(N2CCC3(CC2)CCN([C@H]2CC[C@@H]2O)C3)c2ccncc2n1.

What is the InChIKey of trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol?

The InChIKey is LHPJAKOHBMAAEP-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29N7O/c1-15-17(12-25-28-15)21-26-18-13-24-8-4-16(18)22(27-21)29-9-5-23(6-10-29)7-11-30(14-23)19-2-3-20(19)31/h4,8,12-13,19-20,31H,2-3,5-7,9-11,14H2,1H3,(H,25,28)/t19-,20-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol?

trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol has a molecular weight of 419.53 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[8-[2-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 167233367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).