1-[4-[6-chloro-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

C29H27Cl2FN8O4 — CID 139345797

IUPAC1-[4-[6-chloro-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
SMILESC#CCN1C[C@@H](OC)[C@H](Oc2nc(N3CCN(C(=O)C=C)CC3)c3cc(Cl)nc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1
InChIInChI=1S/C29H27Cl2FN8O4/c1-4-6-38-14-20(42-3)21(15-38)43-29-35-25-16(27(36-29)40-9-7-39(8-10-40)23(41)5-2)11-22(30)34-28(25)44-26-17-13-33-37-19(17)12-18(32)24(26)31/h1,5,11-13,20-21H,2,6-10,14-15H2,3H3,(H,33,37)/t20-,21-/m1/s1
InChIKeySOIIUAFDYYJPHY-NHCUHLMSSA-N
MW641.49 g/mol
LogP3.69
Rot. Bonds8

About 1-[4-[6-chloro-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

1-[4-[6-chloro-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 (PubChem CID 139345797) has the molecular formula C29H27Cl2FN8O4 and a molecular weight of 641.49 g/mol. Its IUPAC name is 1-[4-[6-chloro-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.

Molecular Properties

Compound Name1-[4-[6-chloro-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
PubChem CID139345797
Molecular FormulaC29H27Cl2FN8O4
Molecular Weight641.49 g/mol
Exact Mass640.15
IUPAC Name1-[4-[6-chloro-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
SMILESC#CCN1C[C@@H](OC)[C@H](Oc2nc(N3CCN(C(=O)C=C)CC3)c3cc(Cl)nc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1
InChIInChI=1S/C29H27Cl2FN8O4/c1-4-6-38-14-20(42-3)21(15-38)43-29-35-25-16(27(36-29)40-9-7-39(8-10-40)23(41)5-2)11-22(30)34-28(25)44-26-17-13-33-37-19(17)12-18(32)24(26)31/h1,5,11-13,20-21H,2,6-10,14-15H2,3H3,(H,33,37)/t20-,21-/m1/s1
InChIKeySOIIUAFDYYJPHY-NHCUHLMSSA-N
XLogP3.69
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.49
LogP ≤ 53.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-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?
The IUPAC name of 1-[4-[6-chloro-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 139345797) is 1-[4-[6-chloro-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.
What is the SMILES notation for 1-[4-[6-chloro-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?
The canonical SMILES for 1-[4-[6-chloro-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 is C#CCN1C[C@@H](OC)[C@H](Oc2nc(N3CCN(C(=O)C=C)CC3)c3cc(Cl)nc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1.
What is the InChIKey of 1-[4-[6-chloro-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?
The InChIKey is SOIIUAFDYYJPHY-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H27Cl2FN8O4/c1-4-6-38-14-20(42-3)21(15-38)43-29-35-25-16(27(36-29)40-9-7-39(8-10-40)23(41)5-2)11-22(30)34-28(25)44-26-17-13-33-37-19(17)12-18(32)24(26)31/h1,5,11-13,20-21H,2,6-10,14-15H2,3H3,(H,33,37)/t20-,21-/m1/s1.
What are the key properties of 1-[4-[6-chloro-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?
1-[4-[6-chloro-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 has a molecular weight of 641.49 g/mol, XLogP of 3.69, 8 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-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 is sourced from PubChem (CID 139345797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).