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

C27H27Cl3N8O4 — CID 139345909

IUPAC1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-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(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C27H27Cl3N8O4/c1-4-21(39)37-5-7-38(8-6-37)25-14-9-20(29)32-26(42-24-15-11-31-35-17(15)10-16(28)22(24)30)23(14)33-27(34-25)41-19-13-36(2)12-18(19)40-3/h4,9-11,18-19H,1,5-8,12-13H2,2-3H3,(H,31,35)/t18-,19-/m1/s1
InChIKeyGSDUGEDKFQBKNF-RTBURBONSA-N
MW633.92 g/mol
LogP4.20
Rot. Bonds7

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

1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345909) has the molecular formula C27H27Cl3N8O4 and a molecular weight of 633.92 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345909
Molecular FormulaC27H27Cl3N8O4
Molecular Weight633.92 g/mol
Exact Mass632.12
IUPAC Name1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-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(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C27H27Cl3N8O4/c1-4-21(39)37-5-7-38(8-6-37)25-14-9-20(29)32-26(42-24-15-11-31-35-17(15)10-16(28)22(24)30)23(14)33-27(34-25)41-19-13-36(2)12-18(19)40-3/h4,9-11,18-19H,1,5-8,12-13H2,2-3H3,(H,31,35)/t18-,19-/m1/s1
InChIKeyGSDUGEDKFQBKNF-RTBURBONSA-N
XLogP4.20
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.92
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345909) is 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-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-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-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(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GSDUGEDKFQBKNF-RTBURBONSA-N. The full InChI is InChI=1S/C27H27Cl3N8O4/c1-4-21(39)37-5-7-38(8-6-37)25-14-9-20(29)32-26(42-24-15-11-31-35-17(15)10-16(28)22(24)30)23(14)33-27(34-25)41-19-13-36(2)12-18(19)40-3/h4,9-11,18-19H,1,5-8,12-13H2,2-3H3,(H,31,35)/t18-,19-/m1/s1.
What are the key properties of 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 633.92 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).