N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide

C29H31FN6O2S — CID 130337604

IUPACN-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCC(N5CCCC5)CC4)c(F)c3)nc3ccsc23)c1
InChIInChI=1S/C29H31FN6O2S/c1-19(37)31-20-5-4-6-23(17-20)38-28-27-25(11-16-39-27)33-29(34-28)32-21-7-8-26(24(30)18-21)36-14-9-22(10-15-36)35-12-2-3-13-35/h4-8,11,16-18,22H,2-3,9-10,12-15H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyADVLRWHIIKWNQH-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.39
Rot. Bonds7

About N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide

N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide (PubChem CID 130337604) has the molecular formula C29H31FN6O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
PubChem CID130337604
Molecular FormulaC29H31FN6O2S
Molecular Weight546.67 g/mol
Exact Mass546.22
IUPAC NameN-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCC(N5CCCC5)CC4)c(F)c3)nc3ccsc23)c1
InChIInChI=1S/C29H31FN6O2S/c1-19(37)31-20-5-4-6-23(17-20)38-28-27-25(11-16-39-27)33-29(34-28)32-21-7-8-26(24(30)18-21)36-14-9-22(10-15-36)35-12-2-3-13-35/h4-8,11,16-18,22H,2-3,9-10,12-15H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyADVLRWHIIKWNQH-UHFFFAOYSA-N
XLogP6.39
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide?
The IUPAC name of N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide (CID 130337604) is N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide is CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCC(N5CCCC5)CC4)c(F)c3)nc3ccsc23)c1.
What is the InChIKey of N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide?
The InChIKey is ADVLRWHIIKWNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-19(37)31-20-5-4-6-23(17-20)38-28-27-25(11-16-39-27)33-29(34-28)32-21-7-8-26(24(30)18-21)36-14-9-22(10-15-36)35-12-2-3-13-35/h4-8,11,16-18,22H,2-3,9-10,12-15H2,1H3,(H,31,37)(H,32,33,34).
What are the key properties of N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide?
N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide has a molecular weight of 546.67 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 130337604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).