(1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol

C29H44N6OS — CID 143945539

IUPAC(1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol
SMILESCCC/C=N\C=C/c1sc(-c2c(C)nc(N[C@H](C)C3CC3)nc2NC2CC(CC)[C@@H](O)C2)nc1CCC
InChIInChI=1S/C29H44N6OS/c1-6-9-14-30-15-13-25-23(10-7-2)34-28(37-25)26-19(5)32-29(31-18(4)21-11-12-21)35-27(26)33-22-16-20(8-3)24(36)17-22/h13-15,18,20-22,24,36H,6-12,16-17H2,1-5H3,(H2,31,32,33,35)/b15-13-,30-14-/t18-,20?,22?,24+/m1/s1
InChIKeyHLOONPHPZOBWQA-SHJYARGTSA-N
MW524.78 g/mol
LogP6.87
Rot. Bonds13

About (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol

(1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol (PubChem CID 143945539) has the molecular formula C29H44N6OS and a molecular weight of 524.78 g/mol. Its IUPAC name is (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol
PubChem CID143945539
Molecular FormulaC29H44N6OS
Molecular Weight524.78 g/mol
Exact Mass524.33
IUPAC Name(1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol
SMILESCCC/C=N\C=C/c1sc(-c2c(C)nc(N[C@H](C)C3CC3)nc2NC2CC(CC)[C@@H](O)C2)nc1CCC
InChIInChI=1S/C29H44N6OS/c1-6-9-14-30-15-13-25-23(10-7-2)34-28(37-25)26-19(5)32-29(31-18(4)21-11-12-21)35-27(26)33-22-16-20(8-3)24(36)17-22/h13-15,18,20-22,24,36H,6-12,16-17H2,1-5H3,(H2,31,32,33,35)/b15-13-,30-14-/t18-,20?,22?,24+/m1/s1
InChIKeyHLOONPHPZOBWQA-SHJYARGTSA-N
XLogP6.87
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol?
The IUPAC name of (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol (CID 143945539) is (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol.
What is the SMILES notation for (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol?
The canonical SMILES for (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol is CCC/C=N\C=C/c1sc(-c2c(C)nc(N[C@H](C)C3CC3)nc2NC2CC(CC)[C@@H](O)C2)nc1CCC.
What is the InChIKey of (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol?
The InChIKey is HLOONPHPZOBWQA-SHJYARGTSA-N. The full InChI is InChI=1S/C29H44N6OS/c1-6-9-14-30-15-13-25-23(10-7-2)34-28(37-25)26-19(5)32-29(31-18(4)21-11-12-21)35-27(26)33-22-16-20(8-3)24(36)17-22/h13-15,18,20-22,24,36H,6-12,16-17H2,1-5H3,(H2,31,32,33,35)/b15-13-,30-14-/t18-,20?,22?,24+/m1/s1.
What are the key properties of (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol?
(1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol has a molecular weight of 524.78 g/mol, XLogP of 6.87, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[[5-[5-[(Z)-2-(butylideneamino)ethenyl]-4-propyl-1,3-thiazol-2-yl]-2-[[(1R)-1-cyclopropylethyl]amino]-6-methylpyrimidin-4-yl]amino]-2-ethylcyclopentan-1-ol is sourced from PubChem (CID 143945539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).