2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C23H30N8 — CID 70689565

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCC(CN)CC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C23H30N8/c1-15-4-2-3-5-18(15)28-22-19-20(21(27-14-26-19)25-13-17-6-7-17)29-23(30-22)31-10-8-16(12-24)9-11-31/h2-5,14,16-17H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyOANDGOOXAJUMJS-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70689565) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70689565
Molecular FormulaC23H30N8
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCC(CN)CC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C23H30N8/c1-15-4-2-3-5-18(15)28-22-19-20(21(27-14-26-19)25-13-17-6-7-17)29-23(30-22)31-10-8-16(12-24)9-11-31/h2-5,14,16-17H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyOANDGOOXAJUMJS-UHFFFAOYSA-N
XLogP3.47
TPSA104.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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Khk-IN-1
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Sri-9439
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6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
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CID 5328017
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
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CID 198909
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CID 921562

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70689565) is 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is Cc1ccccc1Nc1nc(N2CCC(CN)CC2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is OANDGOOXAJUMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8/c1-15-4-2-3-5-18(15)28-22-19-20(21(27-14-26-19)25-13-17-6-7-17)29-23(30-22)31-10-8-16(12-24)9-11-31/h2-5,14,16-17H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 418.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70689565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).