(1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide

C18H18N4O2 — CID 97350393

IUPAC(1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1[nH]c2ncnc(NC(=O)[C@H]3OCCc4ccccc43)c2c1C
InChIInChI=1S/C18H18N4O2/c1-10-11(2)21-16-14(10)17(20-9-19-16)22-18(23)15-13-6-4-3-5-12(13)7-8-24-15/h3-6,9,15H,7-8H2,1-2H3,(H2,19,20,21,22,23)/t15-/m0/s1
InChIKeyOTCIVFCEWMZQPE-HNNXBMFYSA-N
MW322.37 g/mol
LogP2.83
Rot. Bonds2

About (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide

(1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 97350393) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID97350393
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1[nH]c2ncnc(NC(=O)[C@H]3OCCc4ccccc43)c2c1C
InChIInChI=1S/C18H18N4O2/c1-10-11(2)21-16-14(10)17(20-9-19-16)22-18(23)15-13-6-4-3-5-12(13)7-8-24-15/h3-6,9,15H,7-8H2,1-2H3,(H2,19,20,21,22,23)/t15-/m0/s1
InChIKeyOTCIVFCEWMZQPE-HNNXBMFYSA-N
XLogP2.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 107301314
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878
N-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 138708002
N-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 115752894
N-(2-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 103829352
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 104624688
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid
CID 119994967
(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97336647

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 97350393) is (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is Cc1[nH]c2ncnc(NC(=O)[C@H]3OCCc4ccccc43)c2c1C.
What is the InChIKey of (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is OTCIVFCEWMZQPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-10-11(2)21-16-14(10)17(20-9-19-16)22-18(23)15-13-6-4-3-5-12(13)7-8-24-15/h3-6,9,15H,7-8H2,1-2H3,(H2,19,20,21,22,23)/t15-/m0/s1.
What are the key properties of (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
(1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 97350393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).