[6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C26H29FN6O2 — CID 130438191

IUPAC[6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC=C(/C=C\C(=C/C)Nc1ccc(C(=O)c2c[nH]c3ncnc(NC(CC)CO)c23)c(F)n1)C1CC1
InChIInChI=1S/C26H29FN6O2/c1-4-17(9-6-15(3)16-7-8-16)31-21-11-10-19(24(27)33-21)23(35)20-12-28-25-22(20)26(30-14-29-25)32-18(5-2)13-34/h4,6,9-12,14,16,18,34H,3,5,7-8,13H2,1-2H3,(H,31,33)(H2,28,29,30,32)/b9-6-,17-4+
InChIKeyHODLZMDQCGWJTH-ACXTUTEOSA-N
MW476.56 g/mol
LogP4.74
Rot. Bonds11

About [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 130438191) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID130438191
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name[6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC=C(/C=C\C(=C/C)Nc1ccc(C(=O)c2c[nH]c3ncnc(NC(CC)CO)c23)c(F)n1)C1CC1
InChIInChI=1S/C26H29FN6O2/c1-4-17(9-6-15(3)16-7-8-16)31-21-11-10-19(24(27)33-21)23(35)20-12-28-25-22(20)26(30-14-29-25)32-18(5-2)13-34/h4,6,9-12,14,16,18,34H,3,5,7-8,13H2,1-2H3,(H,31,33)(H2,28,29,30,32)/b9-6-,17-4+
InChIKeyHODLZMDQCGWJTH-ACXTUTEOSA-N
XLogP4.74
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 130438191) is [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C=C(/C=C\C(=C/C)Nc1ccc(C(=O)c2c[nH]c3ncnc(NC(CC)CO)c23)c(F)n1)C1CC1.
What is the InChIKey of [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is HODLZMDQCGWJTH-ACXTUTEOSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-4-17(9-6-15(3)16-7-8-16)31-21-11-10-19(24(27)33-21)23(35)20-12-28-25-22(20)26(30-14-29-25)32-18(5-2)13-34/h4,6,9-12,14,16,18,34H,3,5,7-8,13H2,1-2H3,(H,31,33)(H2,28,29,30,32)/b9-6-,17-4+.
What are the key properties of [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 476.56 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-3-yl]amino]-2-fluoro-3-pyridinyl]-[4-(1-hydroxybutan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 130438191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).