1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

About 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166538393) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID	166538393
Molecular Formula	C25H25F2N5O4
Molecular Weight	497.50 g/mol
Exact Mass	497.19
IUPAC Name	1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OC[C@@H]5CCOC5)c(F)c4F)c3n2)C1
InChI	InChI=1S/C25H25F2N5O4/c1-2-21(33)32-9-7-16(11-32)36-20-6-4-18-24(31-20)25(29-14-28-18)30-17-3-5-19(23(27)22(17)26)35-13-15-8-10-34-12-15/h2-6,14-16H,1,7-13H2,(H,28,29,30)/t15-,16+/m1/s1
InChIKey	WENSNQMHCBVEHD-CVEARBPZSA-N
XLogP	3.63
TPSA	98.70 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 166538393) is 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OC[C@@H]5CCOC5)c(F)c4F)c3n2)C1.

What is the InChIKey of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WENSNQMHCBVEHD-CVEARBPZSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-2-21(33)32-9-7-16(11-32)36-20-6-4-18-24(31-20)25(29-14-28-18)30-17-3-5-19(23(27)22(17)26)35-13-15-8-10-34-12-15/h2-6,14-16H,1,7-13H2,(H,28,29,30)/t15-,16+/m1/s1.

What are the key properties of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 497.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).