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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

C32H37FN6OS — CID 58377217

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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)c1
InChIInChI=1S/C32H37FN6OS/c1-20(2)31-37-29(22-15-21(3)16-25(17-22)40-4)30(41-31)27-10-11-34-32(36-27)35-23-8-9-28(26(33)18-23)39-14-13-38-12-6-5-7-24(38)19-39/h8-11,15-18,20,24H,5-7,12-14,19H2,1-4H3,(H,34,35,36)
InChIKeyNGVGIHFRQITLKR-UHFFFAOYSA-N
MW572.75 g/mol
LogP7.26
Rot. Bonds7

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-propan-2-yl-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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377217) 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-propan-2-yl-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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58377217
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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)c1
InChIInChI=1S/C32H37FN6OS/c1-20(2)31-37-29(22-15-21(3)16-25(17-22)40-4)30(41-31)27-10-11-34-32(36-27)35-23-8-9-28(26(33)18-23)39-14-13-38-12-6-5-7-24(38)19-39/h8-11,15-18,20,24H,5-7,12-14,19H2,1-4H3,(H,34,35,36)
InChIKeyNGVGIHFRQITLKR-UHFFFAOYSA-N
XLogP7.26
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.26
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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine with MolForge

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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-propan-2-yl-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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377217) 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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is COc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)c1.
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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is NGVGIHFRQITLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6OS/c1-20(2)31-37-29(22-15-21(3)16-25(17-22)40-4)30(41-31)27-10-11-34-32(36-27)35-23-8-9-28(26(33)18-23)39-14-13-38-12-6-5-7-24(38)19-39/h8-11,15-18,20,24H,5-7,12-14,19H2,1-4H3,(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-propan-2-yl-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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 572.75 g/mol, XLogP of 7.26, 7 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-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).