N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide

About N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide

N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide (PubChem CID 91368334) has the molecular formula C29H26FN7OS and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name	N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide
PubChem CID	91368334
Molecular Formula	C29H26FN7OS
Molecular Weight	539.64 g/mol
Exact Mass	539.19
IUPAC Name	N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide
SMILES	CCC(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1
InChI	InChI=1S/C29H26FN7OS/c1-2-27(38)35-23-12-21(31-15-23)6-8-24-13-25-28(39-24)29(33-17-32-25)36-22-7-9-26-19(11-22)14-34-37(26)16-18-4-3-5-20(30)10-18/h3-5,7,9-11,13-14,17,21,23,31H,2,12,15-16H2,1H3,(H,35,38)(H,32,33,36)/t21-,23-/m1/s1
InChIKey	HJSUTBRRDGCBKU-FYYLOGMGSA-N
XLogP	4.58
TPSA	96.76 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide?

The IUPAC name of N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide (CID 91368334) is N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide.

What is the SMILES notation for N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide?

The canonical SMILES for N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide is CCC(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1.

What is the InChIKey of N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide?

The InChIKey is HJSUTBRRDGCBKU-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H26FN7OS/c1-2-27(38)35-23-12-21(31-15-23)6-8-24-13-25-28(39-24)29(33-17-32-25)36-22-7-9-26-19(11-22)14-34-37(26)16-18-4-3-5-20(30)10-18/h3-5,7,9-11,13-14,17,21,23,31H,2,12,15-16H2,1H3,(H,35,38)(H,32,33,36)/t21-,23-/m1/s1.

What are the key properties of N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide?

N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide has a molecular weight of 539.64 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 91368334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).