(3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C27H31F2N5O — CID 170392337

IUPAC(3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)/C=C\C(=C/C)NC1=NC(c2ccc3c(c2)CN(C(=O)C2CC(F)(F)C2)C3)NC2=C1CNC2
InChIInChI=1S/C27H31F2N5O/c1-4-21(8-5-16(2)3)31-25-22-12-30-13-23(22)32-24(33-25)17-6-7-18-14-34(15-19(18)9-17)26(35)20-10-27(28,29)11-20/h4-9,20,24,30,32H,2,10-15H2,1,3H3,(H,31,33)/b8-5-,21-4+
InChIKeyISPNLMZYOMAEFJ-XIKVBVDDSA-N
MW479.58 g/mol
LogP4.06
Rot. Bonds5

About (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

(3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 170392337) has the molecular formula C27H31F2N5O and a molecular weight of 479.58 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID170392337
Molecular FormulaC27H31F2N5O
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name(3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESC=C(C)/C=C\C(=C/C)NC1=NC(c2ccc3c(c2)CN(C(=O)C2CC(F)(F)C2)C3)NC2=C1CNC2
InChIInChI=1S/C27H31F2N5O/c1-4-21(8-5-16(2)3)31-25-22-12-30-13-23(22)32-24(33-25)17-6-7-18-14-34(15-19(18)9-17)26(35)20-10-27(28,29)11-20/h4-9,20,24,30,32H,2,10-15H2,1,3H3,(H,31,33)/b8-5-,21-4+
InChIKeyISPNLMZYOMAEFJ-XIKVBVDDSA-N
XLogP4.06
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 170392337) is (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is C=C(C)/C=C\C(=C/C)NC1=NC(c2ccc3c(c2)CN(C(=O)C2CC(F)(F)C2)C3)NC2=C1CNC2.
What is the InChIKey of (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ISPNLMZYOMAEFJ-XIKVBVDDSA-N. The full InChI is InChI=1S/C27H31F2N5O/c1-4-21(8-5-16(2)3)31-25-22-12-30-13-23(22)32-24(33-25)17-6-7-18-14-34(15-19(18)9-17)26(35)20-10-27(28,29)11-20/h4-9,20,24,30,32H,2,10-15H2,1,3H3,(H,31,33)/b8-5-,21-4+.
What are the key properties of (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
(3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 479.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[5-[4-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]amino]-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 170392337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).