(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

C34H47N9O4 — CID 90052486

IUPAC(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2ccc3c(OC)nn(CCOC)c3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C34H47N9O4/c1-6-17-35-31-25(12-8-7-9-18-36-32(45)28-13-10-20-42(28)30(44)14-11-19-41(2)3)24-37-34(39-31)38-26-15-16-27-29(23-26)43(21-22-46-4)40-33(27)47-5/h11,14-16,23-24,28H,6-7,9-10,13,17-22H2,1-5H3,(H,36,45)(H2,35,37,38,39)/b14-11+/t28-/m0/s1
InChIKeyAPQCHLXUDAUKEF-IUKPUOCZSA-N
MW645.81 g/mol
LogP3.40
Rot. Bonds16

About (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (PubChem CID 90052486) has the molecular formula C34H47N9O4 and a molecular weight of 645.81 g/mol. Its IUPAC name is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
PubChem CID90052486
Molecular FormulaC34H47N9O4
Molecular Weight645.81 g/mol
Exact Mass645.38
IUPAC Name(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2ccc3c(OC)nn(CCOC)c3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C34H47N9O4/c1-6-17-35-31-25(12-8-7-9-18-36-32(45)28-13-10-20-42(28)30(44)14-11-19-41(2)3)24-37-34(39-31)38-26-15-16-27-29(23-26)43(21-22-46-4)40-33(27)47-5/h11,14-16,23-24,28H,6-7,9-10,13,17-22H2,1-5H3,(H,36,45)(H2,35,37,38,39)/b14-11+/t28-/m0/s1
InChIKeyAPQCHLXUDAUKEF-IUKPUOCZSA-N
XLogP3.40
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide 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 (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (CID 90052486) is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is CCCNc1nc(Nc2ccc3c(OC)nn(CCOC)c3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The InChIKey is APQCHLXUDAUKEF-IUKPUOCZSA-N. The full InChI is InChI=1S/C34H47N9O4/c1-6-17-35-31-25(12-8-7-9-18-36-32(45)28-13-10-20-42(28)30(44)14-11-19-41(2)3)24-37-34(39-31)38-26-15-16-27-29(23-26)43(21-22-46-4)40-33(27)47-5/h11,14-16,23-24,28H,6-7,9-10,13,17-22H2,1-5H3,(H,36,45)(H2,35,37,38,39)/b14-11+/t28-/m0/s1.
What are the key properties of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 645.81 g/mol, XLogP of 3.40, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90052486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).