N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

About N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107465) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name	N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID	118107465
Molecular Formula	C31H31F2N5O4
Molecular Weight	575.62 g/mol
Exact Mass	575.23
IUPAC Name	N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILES	CC#CC(=O)N1C[C@@H](OC)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChI	InChI=1S/C31H31F2N5O4/c1-4-5-27(39)38-14-22(41-3)13-21(38)15-42-29-28(35-16-36-30(29)34)24-11-20(32)12-26(17(24)2)37-31(40)23-9-8-19(10-25(23)33)18-6-7-18/h8-12,16,18,21-22H,6-7,13-15H2,1-3H3,(H,37,40)(H2,34,35,36)/t21-,22-/m0/s1
InChIKey	QJICETNTYGZLMO-VXKWHMMOSA-N
XLogP	4.46
TPSA	119.67 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107465) is N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is CC#CC(=O)N1C[C@@H](OC)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is QJICETNTYGZLMO-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-4-5-27(39)38-14-22(41-3)13-21(38)15-42-29-28(35-16-36-30(29)34)24-11-20(32)12-26(17(24)2)37-31(40)23-9-8-19(10-25(23)33)18-6-7-18/h8-12,16,18,21-22H,6-7,13-15H2,1-3H3,(H,37,40)(H2,34,35,36)/t21-,22-/m0/s1.

What are the key properties of N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 575.62 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[[(2S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).