3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide

C30H38FN9O3 — CID 67979110

IUPAC3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide
SMILESNCC(CN1CCC(Oc2cc(F)cc(C(=O)NCCN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C30H38FN9O3/c31-23-13-21(30(41)34-5-8-38-9-11-42-12-10-38)14-26(15-23)43-25-2-6-39(7-3-25)19-24(16-32)40-18-22(17-37-40)28-27-1-4-33-29(27)36-20-35-28/h1,4,13-15,17-18,20,24-25H,2-3,5-12,16,19,32H2,(H,34,41)(H,33,35,36)
InChIKeySOOORWYQXOWEEA-UHFFFAOYSA-N
MW591.69 g/mol
LogP2.07
Rot. Bonds11

About 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide

3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 67979110) has the molecular formula C30H38FN9O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID67979110
Molecular FormulaC30H38FN9O3
Molecular Weight591.69 g/mol
Exact Mass591.31
IUPAC Name3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide
SMILESNCC(CN1CCC(Oc2cc(F)cc(C(=O)NCCN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C30H38FN9O3/c31-23-13-21(30(41)34-5-8-38-9-11-42-12-10-38)14-26(15-23)43-25-2-6-39(7-3-25)19-24(16-32)40-18-22(17-37-40)28-27-1-4-33-29(27)36-20-35-28/h1,4,13-15,17-18,20,24-25H,2-3,5-12,16,19,32H2,(H,34,41)(H,33,35,36)
InChIKeySOOORWYQXOWEEA-UHFFFAOYSA-N
XLogP2.07
TPSA139.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 67979110) is 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide is NCC(CN1CCC(Oc2cc(F)cc(C(=O)NCCN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is SOOORWYQXOWEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN9O3/c31-23-13-21(30(41)34-5-8-38-9-11-42-12-10-38)14-26(15-23)43-25-2-6-39(7-3-25)19-24(16-32)40-18-22(17-37-40)28-27-1-4-33-29(27)36-20-35-28/h1,4,13-15,17-18,20,24-25H,2-3,5-12,16,19,32H2,(H,34,41)(H,33,35,36).
What are the key properties of 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 591.69 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 67979110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).