3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide

C29H34N9O+ — CID 91579938

IUPAC3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=CC(C(C)(C)C)=[C+]2)cc1Nc1ncnc2c(N)nc(N3CCN4CCCC4C3)nc12
InChIInChI=1S/C29H33N9O/c1-17-7-8-18(27(39)33-20-13-19(14-20)29(2,3)4)12-22(17)34-26-24-23(31-16-32-26)25(30)36-28(35-24)38-11-10-37-9-5-6-21(37)15-38/h7-8,12-13,16,21H,5-6,9-11,15H2,1-4H3,(H3-,30,31,32,33,34,35,36,39)/p+1
InChIKeyBNDHCDAPMHCQLO-UHFFFAOYSA-O
MW524.65 g/mol
LogP3.74
Rot. Bonds5

About 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide

3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide (PubChem CID 91579938) has the molecular formula C29H34N9O+ and a molecular weight of 524.65 g/mol. Its IUPAC name is 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide
PubChem CID91579938
Molecular FormulaC29H34N9O+
Molecular Weight524.65 g/mol
Exact Mass524.29
IUPAC Name3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=CC(C(C)(C)C)=[C+]2)cc1Nc1ncnc2c(N)nc(N3CCN4CCCC4C3)nc12
InChIInChI=1S/C29H33N9O/c1-17-7-8-18(27(39)33-20-13-19(14-20)29(2,3)4)12-22(17)34-26-24-23(31-16-32-26)25(30)36-28(35-24)38-11-10-37-9-5-6-21(37)15-38/h7-8,12-13,16,21H,5-6,9-11,15H2,1-4H3,(H3-,30,31,32,33,34,35,36,39)/p+1
InChIKeyBNDHCDAPMHCQLO-UHFFFAOYSA-O
XLogP3.74
TPSA125.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide?
The IUPAC name of 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide (CID 91579938) is 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide?
The canonical SMILES for 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC2=CC(C(C)(C)C)=[C+]2)cc1Nc1ncnc2c(N)nc(N3CCN4CCCC4C3)nc12.
What is the InChIKey of 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide?
The InChIKey is BNDHCDAPMHCQLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33N9O/c1-17-7-8-18(27(39)33-20-13-19(14-20)29(2,3)4)12-22(17)34-26-24-23(31-16-32-26)25(30)36-28(35-24)38-11-10-37-9-5-6-21(37)15-38/h7-8,12-13,16,21H,5-6,9-11,15H2,1-4H3,(H3-,30,31,32,33,34,35,36,39)/p+1.
What are the key properties of 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide?
3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide has a molecular weight of 524.65 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-aminopyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(3-tert-butylcyclobuta-1,3-dien-1-yl)-4-methylbenzamide is sourced from PubChem (CID 91579938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).