4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine

C26H29FN8OS2 — CID 169089950

IUPAC4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(-c3cncs3)c(-c3cnc(N4CC[C@H](F)C4)s3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H29FN8OS2/c1-33-7-9-34(10-8-33)20-4-3-18(11-21(20)36-2)31-25-29-12-19(22-13-28-16-37-22)24(32-25)23-14-30-26(38-23)35-6-5-17(27)15-35/h3-4,11-14,16-17H,5-10,15H2,1-2H3,(H,29,31,32)/t17-/m0/s1
InChIKeyKASJGKMQWZOSTG-KRWDZBQOSA-N
MW552.71 g/mol
LogP4.78
Rot. Bonds7

About 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine

4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine (PubChem CID 169089950) has the molecular formula C26H29FN8OS2 and a molecular weight of 552.71 g/mol. Its IUPAC name is 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine
PubChem CID169089950
Molecular FormulaC26H29FN8OS2
Molecular Weight552.71 g/mol
Exact Mass552.19
IUPAC Name4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(-c3cncs3)c(-c3cnc(N4CC[C@H](F)C4)s3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H29FN8OS2/c1-33-7-9-34(10-8-33)20-4-3-18(11-21(20)36-2)31-25-29-12-19(22-13-28-16-37-22)24(32-25)23-14-30-26(38-23)35-6-5-17(27)15-35/h3-4,11-14,16-17H,5-10,15H2,1-2H3,(H,29,31,32)/t17-/m0/s1
InChIKeyKASJGKMQWZOSTG-KRWDZBQOSA-N
XLogP4.78
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine (CID 169089950) is 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine is COc1cc(Nc2ncc(-c3cncs3)c(-c3cnc(N4CC[C@H](F)C4)s3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine?
The InChIKey is KASJGKMQWZOSTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29FN8OS2/c1-33-7-9-34(10-8-33)20-4-3-18(11-21(20)36-2)31-25-29-12-19(22-13-28-16-37-22)24(32-25)23-14-30-26(38-23)35-6-5-17(27)15-35/h3-4,11-14,16-17H,5-10,15H2,1-2H3,(H,29,31,32)/t17-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine?
4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine has a molecular weight of 552.71 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-thiazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 169089950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).