1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H40N8O2 — CID 134325886

IUPAC1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C30H40N8O2/c1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(20(2)3)8-9-25-24(28)17-31-34-25)18-26(23)32-30(33-29)40-19-21-7-6-11-35(21)4/h5,8-9,17,20-21H,1,6-7,10-16,18-19H2,2-4H3,(H,31,34)/t21-/m0/s1
InChIKeyPQYZPEBTMDDKNX-NRFANRHFSA-N
MW544.70 g/mol
LogP3.35
Rot. Bonds7

About 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134325886) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134325886
Molecular FormulaC30H40N8O2
Molecular Weight544.70 g/mol
Exact Mass544.33
IUPAC Name1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C30H40N8O2/c1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(20(2)3)8-9-25-24(28)17-31-34-25)18-26(23)32-30(33-29)40-19-21-7-6-11-35(21)4/h5,8-9,17,20-21H,1,6-7,10-16,18-19H2,2-4H3,(H,31,34)/t21-/m0/s1
InChIKeyPQYZPEBTMDDKNX-NRFANRHFSA-N
XLogP3.35
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134325886) is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PQYZPEBTMDDKNX-NRFANRHFSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(20(2)3)8-9-25-24(28)17-31-34-25)18-26(23)32-30(33-29)40-19-21-7-6-11-35(21)4/h5,8-9,17,20-21H,1,6-7,10-16,18-19H2,2-4H3,(H,31,34)/t21-/m0/s1.
What are the key properties of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 544.70 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134325886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).