2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H36FN7O3 — CID 167317638

IUPAC2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2c(C)ccc4[nH]ncc24)C3)C[C@H]1C
InChIInChI=1S/C29H36FN7O3/c1-17-7-8-23-21(13-31-34-23)26(17)25-12-24-22(16-39-25)27(33-29(32-24)40-15-20-6-5-9-35(20)4)36-10-11-37(18(2)14-36)28(38)19(3)30/h7-8,13,18,20,25H,3,5-6,9-12,14-16H2,1-2,4H3,(H,31,34)/t18-,20+,25?/m1/s1
InChIKeyMYBHELWBOBTUAG-RZCQNPAPSA-N
MW549.65 g/mol
LogP3.47
Rot. Bonds6

About 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167317638) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167317638
Molecular FormulaC29H36FN7O3
Molecular Weight549.65 g/mol
Exact Mass549.29
IUPAC Name2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2c(C)ccc4[nH]ncc24)C3)C[C@H]1C
InChIInChI=1S/C29H36FN7O3/c1-17-7-8-23-21(13-31-34-23)26(17)25-12-24-22(16-39-25)27(33-29(32-24)40-15-20-6-5-9-35(20)4)36-10-11-37(18(2)14-36)28(38)19(3)30/h7-8,13,18,20,25H,3,5-6,9-12,14-16H2,1-2,4H3,(H,31,34)/t18-,20+,25?/m1/s1
InChIKeyMYBHELWBOBTUAG-RZCQNPAPSA-N
XLogP3.47
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-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 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167317638) is 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2c(C)ccc4[nH]ncc24)C3)C[C@H]1C.
What is the InChIKey of 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MYBHELWBOBTUAG-RZCQNPAPSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-17-7-8-23-21(13-31-34-23)26(17)25-12-24-22(16-39-25)27(33-29(32-24)40-15-20-6-5-9-35(20)4)36-10-11-37(18(2)14-36)28(38)19(3)30/h7-8,13,18,20,25H,3,5-6,9-12,14-16H2,1-2,4H3,(H,31,34)/t18-,20+,25?/m1/s1.
What are the key properties of 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 549.65 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2R)-2-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167317638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).