6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine

C30H34Cl3N7O4 — CID 159706359

IUPAC6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCCCC2)c2cc(Cl)nc(Oc3c(Cl)c(Cl)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C30H34Cl3N7O4/c1-38-15-21(41-2)22(16-38)43-30-36-26-17(28(37-30)39-9-5-3-6-10-39)12-23(32)35-29(26)44-27-18-14-34-40(24-8-4-7-11-42-24)20(18)13-19(31)25(27)33/h12-14,21-22,24H,3-11,15-16H2,1-2H3/t21-,22-,24?/m1/s1
InChIKeyYTCNYDRABNNDIR-GNLJQLLCSA-N
MW663.01 g/mol
LogP6.52
Rot. Bonds7

About 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine

6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 159706359) has the molecular formula C30H34Cl3N7O4 and a molecular weight of 663.01 g/mol. Its IUPAC name is 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
PubChem CID159706359
Molecular FormulaC30H34Cl3N7O4
Molecular Weight663.01 g/mol
Exact Mass661.17
IUPAC Name6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCCCC2)c2cc(Cl)nc(Oc3c(Cl)c(Cl)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C30H34Cl3N7O4/c1-38-15-21(41-2)22(16-38)43-30-36-26-17(28(37-30)39-9-5-3-6-10-39)12-23(32)35-29(26)44-27-18-14-34-40(24-8-4-7-11-42-24)20(18)13-19(31)25(27)33/h12-14,21-22,24H,3-11,15-16H2,1-2H3/t21-,22-,24?/m1/s1
InChIKeyYTCNYDRABNNDIR-GNLJQLLCSA-N
XLogP6.52
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.01
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345919
tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345810
CID 178018564
CID 178018564
4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid
CID 139351639
1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158967179
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
6-chloro-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-amine
CID 171066775
4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 171567948
4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 166140019
2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175760836
4-chloro-5-methoxy-2-(oxan-2-yl)pyridazin-3-one
CID 10610335

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine (CID 159706359) is 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine is CO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCCCC2)c2cc(Cl)nc(Oc3c(Cl)c(Cl)cc4c3cnn4C3CCCCO3)c2n1.
What is the InChIKey of 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
The InChIKey is YTCNYDRABNNDIR-GNLJQLLCSA-N. The full InChI is InChI=1S/C30H34Cl3N7O4/c1-38-15-21(41-2)22(16-38)43-30-36-26-17(28(37-30)39-9-5-3-6-10-39)12-23(32)35-29(26)44-27-18-14-34-40(24-8-4-7-11-42-24)20(18)13-19(31)25(27)33/h12-14,21-22,24H,3-11,15-16H2,1-2H3/t21-,22-,24?/m1/s1.
What are the key properties of 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 663.01 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 159706359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).