1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea

C23H26F2N6O3 — CID 23434562

IUPAC1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(NC3CCOCC3)ncc2cc1Oc1ccc(F)cc1F
InChIInChI=1S/C23H26F2N6O3/c1-23(2,3)31-22(32)30-20-18(34-17-5-4-14(24)11-16(17)25)10-13-12-26-21(29-19(13)28-20)27-15-6-8-33-9-7-15/h4-5,10-12,15H,6-9H2,1-3H3,(H3,26,27,28,29,30,31,32)
InChIKeyJESVZMBRXDOENZ-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.61
Rot. Bonds5

About 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 23434562) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID23434562
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(NC3CCOCC3)ncc2cc1Oc1ccc(F)cc1F
InChIInChI=1S/C23H26F2N6O3/c1-23(2,3)31-22(32)30-20-18(34-17-5-4-14(24)11-16(17)25)10-13-12-26-21(29-19(13)28-20)27-15-6-8-33-9-7-15/h4-5,10-12,15H,6-9H2,1-3H3,(H3,26,27,28,29,30,31,32)
InChIKeyJESVZMBRXDOENZ-UHFFFAOYSA-N
XLogP4.61
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea (CID 23434562) is 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea is CC(C)(C)NC(=O)Nc1nc2nc(NC3CCOCC3)ncc2cc1Oc1ccc(F)cc1F.
What is the InChIKey of 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is JESVZMBRXDOENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-23(2,3)31-22(32)30-20-18(34-17-5-4-14(24)11-16(17)25)10-13-12-26-21(29-19(13)28-20)27-15-6-8-33-9-7-15/h4-5,10-12,15H,6-9H2,1-3H3,(H3,26,27,28,29,30,31,32).
What are the key properties of 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 472.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 23434562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).