1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H32ClFN8O5 — CID 139346019

IUPAC1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(O[C@@H]3CN(CCOC)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C29H32ClFN8O5/c1-4-23(40)38-7-9-39(10-8-38)27-17-5-6-32-28(44-26-18-14-33-36-20(18)13-19(31)24(26)30)25(17)34-29(35-27)43-22-16-37(11-12-41-2)15-21(22)42-3/h4-6,13-14,21-22H,1,7-12,15-16H2,2-3H3,(H,33,36)/t21-,22-/m1/s1
InChIKeyXZGGHKGMKREKPC-FGZHOGPDSA-N
MW627.08 g/mol
LogP3.04
Rot. Bonds10

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139346019) has the molecular formula C29H32ClFN8O5 and a molecular weight of 627.08 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139346019
Molecular FormulaC29H32ClFN8O5
Molecular Weight627.08 g/mol
Exact Mass626.22
IUPAC Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(O[C@@H]3CN(CCOC)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C29H32ClFN8O5/c1-4-23(40)38-7-9-39(10-8-38)27-17-5-6-32-28(44-26-18-14-33-36-20(18)13-19(31)24(26)30)25(17)34-29(35-27)43-22-16-37(11-12-41-2)15-21(22)42-3/h4-6,13-14,21-22H,1,7-12,15-16H2,2-3H3,(H,33,36)/t21-,22-/m1/s1
InChIKeyXZGGHKGMKREKPC-FGZHOGPDSA-N
XLogP3.04
TPSA131.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.08
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one 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 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139346019) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(CCOC)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.
What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XZGGHKGMKREKPC-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H32ClFN8O5/c1-4-23(40)38-7-9-39(10-8-38)27-17-5-6-32-28(44-26-18-14-33-36-20(18)13-19(31)24(26)30)25(17)34-29(35-27)43-22-16-37(11-12-41-2)15-21(22)42-3/h4-6,13-14,21-22H,1,7-12,15-16H2,2-3H3,(H,33,36)/t21-,22-/m1/s1.
What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 627.08 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139346019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).