N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

C32H37FN6OS — CID 58377191

IUPACN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)s1
InChIInChI=1S/C32H37FN6OS/c1-4-7-29-37-30(22-16-21(2)17-25(18-22)40-3)31(41-29)27-11-12-34-32(36-27)35-23-9-10-28(26(33)19-23)39-15-14-38-13-6-5-8-24(38)20-39/h9-12,16-19,24H,4-8,13-15,20H2,1-3H3,(H,34,35,36)
InChIKeyRTXVKCLHDWGWAD-UHFFFAOYSA-N
MW572.75 g/mol
LogP7.09
Rot. Bonds8

About N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377191) has the molecular formula C32H37FN6OS and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58377191
Molecular FormulaC32H37FN6OS
Molecular Weight572.75 g/mol
Exact Mass572.27
IUPAC NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)s1
InChIInChI=1S/C32H37FN6OS/c1-4-7-29-37-30(22-16-21(2)17-25(18-22)40-3)31(41-29)27-11-12-34-32(36-27)35-23-9-10-28(26(33)19-23)39-15-14-38-13-6-5-8-24(38)20-39/h9-12,16-19,24H,4-8,13-15,20H2,1-3H3,(H,34,35,36)
InChIKeyRTXVKCLHDWGWAD-UHFFFAOYSA-N
XLogP7.09
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155526466
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-2-amine
CID 155541728
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867725
4-methyl-N'-[4-[4-methyl-2-(4-octoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]piperazine-1-carboximidamide
CID 145956021
N-[3-(3-fluoro-5-methoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10270995
4-(4-Fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 21955974
4-{2-(Ethylamino)-4-[3-methyl-5-(methyloxy)phenyl]-1,3-thiazol-5-yl}-N-(3-fluoro-4-{4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}phenyl)-2-pyrimidinamine
CID 25190992
4-[4-[3,5-Bis(methyloxy)phenyl]-2-(ethylamino)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-morpholinyl)phenyl]-2-pyrimidinamine
CID 25217853
4-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 57707542
1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 58236703
N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377125
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377128

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377191) is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)s1.
What is the InChIKey of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is RTXVKCLHDWGWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6OS/c1-4-7-29-37-30(22-16-21(2)17-25(18-22)40-3)31(41-29)27-11-12-34-32(36-27)35-23-9-10-28(26(33)19-23)39-15-14-38-13-6-5-8-24(38)20-39/h9-12,16-19,24H,4-8,13-15,20H2,1-3H3,(H,34,35,36).
What are the key properties of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 572.75 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).