8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C26H34N8S — CID 66552477

IUPAC8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCC3(CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
InChIKeyZOYULEQCQQABTO-UHFFFAOYSA-N
MW490.68 g/mol
LogP4.68
Rot. Bonds7

About 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 66552477) has the molecular formula C26H34N8S and a molecular weight of 490.68 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID66552477
Molecular FormulaC26H34N8S
Molecular Weight490.68 g/mol
Exact Mass490.26
IUPAC Name8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCC3(CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
InChIKeyZOYULEQCQQABTO-UHFFFAOYSA-N
XLogP4.68
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 66552477) is 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is CSc1ccccc1Nc1nc(N2CCC3(CCNCC3)CC2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is ZOYULEQCQQABTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33).
What are the key properties of 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 490.68 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 66552477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).