6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C23H23N7OS — CID 59474222

IUPAC6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@H]1CC1c1ccccc1
InChIInChI=1S/C23H23N7OS/c1-23(2)19-15(20(29-28-19)27-21-18-16(8-9-32-18)24-12-25-21)11-30(23)22(31)26-17-10-14(17)13-6-4-3-5-7-13/h3-9,12,14,17H,10-11H2,1-2H3,(H,26,31)(H2,24,25,27,28,29)/t14?,17-/m0/s1
InChIKeyOAZGQVQGZOYMDV-JRZJBTRGSA-N
MW445.55 g/mol
LogP4.47
Rot. Bonds4

About 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474222) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474222
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@H]1CC1c1ccccc1
InChIInChI=1S/C23H23N7OS/c1-23(2)19-15(20(29-28-19)27-21-18-16(8-9-32-18)24-12-25-21)11-30(23)22(31)26-17-10-14(17)13-6-4-3-5-7-13/h3-9,12,14,17H,10-11H2,1-2H3,(H,26,31)(H2,24,25,27,28,29)/t14?,17-/m0/s1
InChIKeyOAZGQVQGZOYMDV-JRZJBTRGSA-N
XLogP4.47
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474222) is 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC1(C)c2[nH]nc(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@H]1CC1c1ccccc1.
What is the InChIKey of 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is OAZGQVQGZOYMDV-JRZJBTRGSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-23(2)19-15(20(29-28-19)27-21-18-16(8-9-32-18)24-12-25-21)11-30(23)22(31)26-17-10-14(17)13-6-4-3-5-7-13/h3-9,12,14,17H,10-11H2,1-2H3,(H,26,31)(H2,24,25,27,28,29)/t14?,17-/m0/s1.
What are the key properties of 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[(1S)-2-phenylcyclopropyl]-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).