6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C26H26FN9O — CID 167318690

IUPAC6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(N(C)[C@@H]4CNC[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H26FN9O/c1-15-8-16(4-7-23(15)37-17-5-6-21-19(9-17)32-14-35(21)2)33-25-24-20(30-13-31-25)11-29-26(34-24)36(3)22-12-28-10-18(22)27/h4-9,11,13-14,18,22,28H,10,12H2,1-3H3,(H,30,31,33)/t18-,22+/m0/s1
InChIKeyYYMOSEKCKHPQER-PGRDOPGGSA-N
MW499.55 g/mol
LogP3.90
Rot. Bonds6

About 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 167318690) has the molecular formula C26H26FN9O and a molecular weight of 499.55 g/mol. Its IUPAC name is 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID167318690
Molecular FormulaC26H26FN9O
Molecular Weight499.55 g/mol
Exact Mass499.22
IUPAC Name6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(N(C)[C@@H]4CNC[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H26FN9O/c1-15-8-16(4-7-23(15)37-17-5-6-21-19(9-17)32-14-35(21)2)33-25-24-20(30-13-31-25)11-29-26(34-24)36(3)22-12-28-10-18(22)27/h4-9,11,13-14,18,22,28H,10,12H2,1-3H3,(H,30,31,33)/t18-,22+/m0/s1
InChIKeyYYMOSEKCKHPQER-PGRDOPGGSA-N
XLogP3.90
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 167318690) is 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc3cnc(N(C)[C@@H]4CNC[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is YYMOSEKCKHPQER-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H26FN9O/c1-15-8-16(4-7-23(15)37-17-5-6-21-19(9-17)32-14-35(21)2)33-25-24-20(30-13-31-25)11-29-26(34-24)36(3)22-12-28-10-18(22)27/h4-9,11,13-14,18,22,28H,10,12H2,1-3H3,(H,30,31,33)/t18-,22+/m0/s1.
What are the key properties of 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 499.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 167318690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).