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

C22H23N7O2 — CID 73386883

IUPAC2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCOC3)c2n1
InChIInChI=1S/C22H23N7O2/c1-29-12-16(11-25-29)14-3-4-18(19(9-14)30-2)27-22-24-10-15-5-7-23-21(20(15)28-22)26-17-6-8-31-13-17/h3-5,7,9-12,17H,6,8,13H2,1-2H3,(H,23,26)(H,24,27,28)
InChIKeyBKJILQPVRNPUBB-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.38
Rot. Bonds6

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

2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 73386883) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID73386883
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCOC3)c2n1
InChIInChI=1S/C22H23N7O2/c1-29-12-16(11-25-29)14-3-4-18(19(9-14)30-2)27-22-24-10-15-5-7-23-21(20(15)28-22)26-17-6-8-31-13-17/h3-5,7,9-12,17H,6,8,13H2,1-2H3,(H,23,26)(H,24,27,28)
InChIKeyBKJILQPVRNPUBB-UHFFFAOYSA-N
XLogP3.38
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 73386883) is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCOC3)c2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is BKJILQPVRNPUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-29-12-16(11-25-29)14-3-4-18(19(9-14)30-2)27-22-24-10-15-5-7-23-21(20(15)28-22)26-17-6-8-31-13-17/h3-5,7,9-12,17H,6,8,13H2,1-2H3,(H,23,26)(H,24,27,28).
What are the key properties of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 417.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 73386883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).