3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide

C27H33N9O2 — CID 159115347

IUPAC3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1nc(NC2=NCC3=C2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1
InChIInChI=1S/C27H33N9O2/c1-15-30-24(34-25(31-15)35-11-7-10-21(35)22(28)37)33-23-18-14-36(27(2,3)19(18)13-29-23)26(38)32-20-12-17(20)16-8-5-4-6-9-16/h4-6,8-9,17,20-21H,7,10-14H2,1-3H3,(H2,28,37)(H,32,38)(H,29,30,31,33,34)/t17?,20?,21-/m0/s1
InChIKeyYXOIIISWQYSOHL-JITJBCMDSA-N
MW515.62 g/mol
LogP2.11
Rot. Bonds5

About 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide

3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 159115347) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID159115347
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Name3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1nc(NC2=NCC3=C2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1
InChIInChI=1S/C27H33N9O2/c1-15-30-24(34-25(31-15)35-11-7-10-21(35)22(28)37)33-23-18-14-36(27(2,3)19(18)13-29-23)26(38)32-20-12-17(20)16-8-5-4-6-9-16/h4-6,8-9,17,20-21H,7,10-14H2,1-3H3,(H2,28,37)(H,32,38)(H,29,30,31,33,34)/t17?,20?,21-/m0/s1
InChIKeyYXOIIISWQYSOHL-JITJBCMDSA-N
XLogP2.11
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 159115347) is 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide is Cc1nc(NC2=NCC3=C2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1.
What is the InChIKey of 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is YXOIIISWQYSOHL-JITJBCMDSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-15-30-24(34-25(31-15)35-11-7-10-21(35)22(28)37)33-23-18-14-36(27(2,3)19(18)13-29-23)26(38)32-20-12-17(20)16-8-5-4-6-9-16/h4-6,8-9,17,20-21H,7,10-14H2,1-3H3,(H2,28,37)(H,32,38)(H,29,30,31,33,34)/t17?,20?,21-/m0/s1.
What are the key properties of 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?
3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 159115347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).