trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

About trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 58320383) has the molecular formula C22H30FN7O and a molecular weight of 427.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID	58320383
Molecular Formula	C22H30FN7O
Molecular Weight	427.53 g/mol
Exact Mass	427.25
IUPAC Name	trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILES	Cc1cc(Nc2ncc(F)c(N[C@H]3CC[C@H](C(N)=O)C3)n2)ccc1N1CCN(C)CC1
InChI	InChI=1S/C22H30FN7O/c1-14-11-16(5-6-19(14)30-9-7-29(2)8-10-30)27-22-25-13-18(23)21(28-22)26-17-4-3-15(12-17)20(24)31/h5-6,11,13,15,17H,3-4,7-10,12H2,1-2H3,(H2,24,31)(H2,25,26,27,28)/t15-,17-/m0/s1
InChIKey	HTJCTKOVQLWGSU-RDJZCZTQSA-N
XLogP	2.49
TPSA	99.41 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 58320383) is trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is Cc1cc(Nc2ncc(F)c(N[C@H]3CC[C@H](C(N)=O)C3)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is HTJCTKOVQLWGSU-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H30FN7O/c1-14-11-16(5-6-19(14)30-9-7-29(2)8-10-30)27-22-25-13-18(23)21(28-22)26-17-4-3-15(12-17)20(24)31/h5-6,11,13,15,17H,3-4,7-10,12H2,1-2H3,(H2,24,31)(H2,25,26,27,28)/t15-,17-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 58320383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).