(2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C29H34ClFN6O5 — CID 129078144

IUPAC(2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILES[H]/N=C1\CN([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C(=O)\C1=C\C(=C/C)c1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C29H34ClFN6O5/c1-4-17(26-23(30)13-33-29(36-26)34-20-5-7-42-8-6-20)11-22-24(32)14-37(28(22)40)16(2)27(39)35-25(15-38)18-9-19(31)12-21(10-18)41-3/h4,9-13,16,20,25,32,38H,5-8,14-15H2,1-3H3,(H,35,39)(H,33,34,36)/b17-4+,22-11+,32-24+/t16-,25-/m1/s1
InChIKeyUOSQBLQJRCOJPZ-UASKTRPESA-N
MW601.08 g/mol
LogP3.30
Rot. Bonds10

About (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078144) has the molecular formula C29H34ClFN6O5 and a molecular weight of 601.08 g/mol. Its IUPAC name is (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129078144
Molecular FormulaC29H34ClFN6O5
Molecular Weight601.08 g/mol
Exact Mass600.23
IUPAC Name(2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILES[H]/N=C1\CN([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C(=O)\C1=C\C(=C/C)c1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C29H34ClFN6O5/c1-4-17(26-23(30)13-33-29(36-26)34-20-5-7-42-8-6-20)11-22-24(32)14-37(28(22)40)16(2)27(39)35-25(15-38)18-9-19(31)12-21(10-18)41-3/h4,9-13,16,20,25,32,38H,5-8,14-15H2,1-3H3,(H,35,39)(H,33,34,36)/b17-4+,22-11+,32-24+/t16-,25-/m1/s1
InChIKeyUOSQBLQJRCOJPZ-UASKTRPESA-N
XLogP3.30
TPSA149.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.08
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078144) is (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is [H]/N=C1\CN([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C(=O)\C1=C\C(=C/C)c1nc(NC2CCOCC2)ncc1Cl.
What is the InChIKey of (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is UOSQBLQJRCOJPZ-UASKTRPESA-N. The full InChI is InChI=1S/C29H34ClFN6O5/c1-4-17(26-23(30)13-33-29(36-26)34-20-5-7-42-8-6-20)11-22-24(32)14-37(28(22)40)16(2)27(39)35-25(15-38)18-9-19(31)12-21(10-18)41-3/h4,9-13,16,20,25,32,38H,5-8,14-15H2,1-3H3,(H,35,39)(H,33,34,36)/b17-4+,22-11+,32-24+/t16-,25-/m1/s1.
What are the key properties of (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 601.08 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).