4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one

C28H31FN4O3 — CID 146447393

IUPAC4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCC(CF)N[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C28H31FN4O3/c1-20(17-29)32-25(16-26-27(34)28(35)31-19-30-26)24-10-8-22(9-11-24)3-2-21-4-6-23(7-5-21)18-33-12-14-36-15-13-33/h4-11,19-20,25,32,34H,12-18H2,1H3,(H,30,31,35)/t20?,25-/m0/s1
InChIKeyRJFPDKFYNOWZQW-KUXBLMNESA-N
MW490.58 g/mol
LogP2.94
Rot. Bonds8

About 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one

4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447393) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447393
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCC(CF)N[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C28H31FN4O3/c1-20(17-29)32-25(16-26-27(34)28(35)31-19-30-26)24-10-8-22(9-11-24)3-2-21-4-6-23(7-5-21)18-33-12-14-36-15-13-33/h4-11,19-20,25,32,34H,12-18H2,1H3,(H,30,31,35)/t20?,25-/m0/s1
InChIKeyRJFPDKFYNOWZQW-KUXBLMNESA-N
XLogP2.94
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447393) is 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one is CC(CF)N[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is RJFPDKFYNOWZQW-KUXBLMNESA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-20(17-29)32-25(16-26-27(34)28(35)31-19-30-26)24-10-8-22(9-11-24)3-2-21-4-6-23(7-5-21)18-33-12-14-36-15-13-33/h4-11,19-20,25,32,34H,12-18H2,1H3,(H,30,31,35)/t20?,25-/m0/s1.
What are the key properties of 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 490.58 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1-fluoropropan-2-ylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).