4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

C30H33FN4O3 — CID 146447022

IUPAC4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESC[C@@H](CF)NCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CC4(CCO4)C3)cc2)cc1
InChIInChI=1S/C30H33FN4O3/c1-21(15-31)32-16-26(14-27-28(36)29(37)34-20-33-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)17-35-18-30(19-35)12-13-38-30/h4-11,20-21,26,32,36H,12-19H2,1H3,(H,33,34,37)/t21-,26?/m0/s1
InChIKeyBLEALJTWYFTHJU-GVNKFJBHSA-N
MW516.62 g/mol
LogP3.12
Rot. Bonds9

About 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447022) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447022
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESC[C@@H](CF)NCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CC4(CCO4)C3)cc2)cc1
InChIInChI=1S/C30H33FN4O3/c1-21(15-31)32-16-26(14-27-28(36)29(37)34-20-33-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)17-35-18-30(19-35)12-13-38-30/h4-11,20-21,26,32,36H,12-19H2,1H3,(H,33,34,37)/t21-,26?/m0/s1
InChIKeyBLEALJTWYFTHJU-GVNKFJBHSA-N
XLogP3.12
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447022) is 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is C[C@@H](CF)NCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CC4(CCO4)C3)cc2)cc1.
What is the InChIKey of 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is BLEALJTWYFTHJU-GVNKFJBHSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-21(15-31)32-16-26(14-27-28(36)29(37)34-20-33-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)17-35-18-30(19-35)12-13-38-30/h4-11,20-21,26,32,36H,12-19H2,1H3,(H,33,34,37)/t21-,26?/m0/s1.
What are the key properties of 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 516.62 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).