6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C29H31FN8O2 — CID 175845673

About 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 175845673) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 175845673
• Molecular Formula: C29H31FN8O2
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.26
• IUPAC Name: 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(O[C@@H]4CN(C(C)(C)C)C[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C29H31FN8O2/c1-17-10-18(6-9-24(17)39-19-7-8-23-21(11-19)34-16-37(23)5)35-27-26-22(32-15-33-27)12-31-28(36-26)40-25-14-38(13-20(25)30)29(2,3)4/h6-12,15-16,20,25H,13-14H2,1-5H3,(H,32,33,35)/t20-,25+/m0/s1
• InChIKey: LPDUTPGMQSSFON-NBGIEHNGSA-N
• XLogP: 5.35
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 175845673) is 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(O[C@@H]4CN(C(C)(C)C)C[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is LPDUTPGMQSSFON-NBGIEHNGSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-17-10-18(6-9-24(17)39-19-7-8-23-21(11-19)34-16-37(23)5)35-27-26-22(32-15-33-27)12-31-28(36-26)40-25-14-38(13-20(25)30)29(2,3)4/h6-12,15-16,20,25H,13-14H2,1-5H3,(H,32,33,35)/t20-,25+/m0/s1.

What are the key properties of 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 542.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175845673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).