2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C23H25F2N7O2 — CID 90000930

IUPAC2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)(C)CNc1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC(F)F)nc12
InChIInChI=1S/C23H25F2N7O2/c1-23(2,33-4)13-28-20-19-15(7-8-26-20)10-27-22(31-19)30-17-6-5-14(9-18(17)34-21(24)25)16-11-29-32(3)12-16/h5-12,21H,13H2,1-4H3,(H,26,28)(H,27,30,31)
InChIKeyMBMGZVRAAURXAC-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.61
Rot. Bonds9

About 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine

2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90000930) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90000930
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)(C)CNc1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC(F)F)nc12
InChIInChI=1S/C23H25F2N7O2/c1-23(2,33-4)13-28-20-19-15(7-8-26-20)10-27-22(31-19)30-17-6-5-14(9-18(17)34-21(24)25)16-11-29-32(3)12-16/h5-12,21H,13H2,1-4H3,(H,26,28)(H,27,30,31)
InChIKeyMBMGZVRAAURXAC-UHFFFAOYSA-N
XLogP4.61
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90000930) is 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COC(C)(C)CNc1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC(F)F)nc12.
What is the InChIKey of 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is MBMGZVRAAURXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-23(2,33-4)13-28-20-19-15(7-8-26-20)10-27-22(31-19)30-17-6-5-14(9-18(17)34-21(24)25)16-11-29-32(3)12-16/h5-12,21H,13H2,1-4H3,(H,26,28)(H,27,30,31).
What are the key properties of 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 469.50 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90000930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).