(3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

C34H33Cl2N9O2 — CID 135145707

IUPAC(3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESOCCNCc1cnc2c(Nc3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)nccn12
InChIInChI=1S/C34H33Cl2N9O2/c35-29-25(26-4-2-6-28(30(26)36)43-33-34-41-18-23(17-37-11-14-46)45(34)13-10-39-33)3-1-5-27(29)42-32-31-22(7-9-38-32)15-21(16-40-31)19-44-12-8-24(47)20-44/h1-7,9-10,13,15-16,18,24,37,46-47H,8,11-12,14,17,19-20H2,(H,38,42)(H,39,43)/t24-/m1/s1
InChIKeyUVGAHGYQNMXZMB-XMMPIXPASA-N
MW670.61 g/mol
LogP5.78
Rot. Bonds11

About (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 135145707) has the molecular formula C34H33Cl2N9O2 and a molecular weight of 670.61 g/mol. Its IUPAC name is (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
PubChem CID135145707
Molecular FormulaC34H33Cl2N9O2
Molecular Weight670.61 g/mol
Exact Mass669.21
IUPAC Name(3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESOCCNCc1cnc2c(Nc3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)nccn12
InChIInChI=1S/C34H33Cl2N9O2/c35-29-25(26-4-2-6-28(30(26)36)43-33-34-41-18-23(17-37-11-14-46)45(34)13-10-39-33)3-1-5-27(29)42-32-31-22(7-9-38-32)15-21(16-40-31)19-44-12-8-24(47)20-44/h1-7,9-10,13,15-16,18,24,37,46-47H,8,11-12,14,17,19-20H2,(H,38,42)(H,39,43)/t24-/m1/s1
InChIKeyUVGAHGYQNMXZMB-XMMPIXPASA-N
XLogP5.78
TPSA135.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (CID 135145707) is (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is OCCNCc1cnc2c(Nc3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)nccn12.
What is the InChIKey of (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is UVGAHGYQNMXZMB-XMMPIXPASA-N. The full InChI is InChI=1S/C34H33Cl2N9O2/c35-29-25(26-4-2-6-28(30(26)36)43-33-34-41-18-23(17-37-11-14-46)45(34)13-10-39-33)3-1-5-27(29)42-32-31-22(7-9-38-32)15-21(16-40-31)19-44-12-8-24(47)20-44/h1-7,9-10,13,15-16,18,24,37,46-47H,8,11-12,14,17,19-20H2,(H,38,42)(H,39,43)/t24-/m1/s1.
What are the key properties of (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 670.61 g/mol, XLogP of 5.78, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[[3-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135145707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).