(5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C26H26N6O3 — CID 5329249

IUPAC(5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIInChI=1S/C26H26N6O3/c1-15-11-21(26(34)32-7-9-35-10-8-32)30-20(15)13-19-22-23(27-14-28-24(22)31-25(19)33)29-18-6-5-16-3-2-4-17(16)12-18/h5-6,11-14,30H,2-4,7-10H2,1H3,(H2,27,28,29,31,33)/b19-13-
InChIKeyOZSZUGKQFYJEMK-UYRXBGFRSA-N
MW470.53 g/mol
LogP3.31
Rot. Bonds4

About (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 5329249) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID5329249
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name(5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIInChI=1S/C26H26N6O3/c1-15-11-21(26(34)32-7-9-35-10-8-32)30-20(15)13-19-22-23(27-14-28-24(22)31-25(19)33)29-18-6-5-16-3-2-4-17(16)12-18/h5-6,11-14,30H,2-4,7-10H2,1H3,(H2,27,28,29,31,33)/b19-13-
InChIKeyOZSZUGKQFYJEMK-UYRXBGFRSA-N
XLogP3.31
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

Bay-707
CID 129012086
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26g
CID 5329235
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26h
CID 5329236
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26k
CID 5329239
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 28d
CID 5329252
5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 10300451
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 28b
CID 5329250
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 28c
CID 5329251
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26j
CID 5329238
N-(oxetan-3-yl)-4-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137645843
N-(oxetan-3-yl)-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137655665
4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 127047801

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 5329249) is (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21.
What is the InChIKey of (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OZSZUGKQFYJEMK-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15-11-21(26(34)32-7-9-35-10-8-32)30-20(15)13-19-22-23(27-14-28-24(22)31-25(19)33)29-18-6-5-16-3-2-4-17(16)12-18/h5-6,11-14,30H,2-4,7-10H2,1H3,(H2,27,28,29,31,33)/b19-13-.
What are the key properties of (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 470.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(2,3-dihydro-1H-inden-5-ylamino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 5329249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).