4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C24H27N7O3 — CID 154648681

IUPAC4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC[C@@H](C)Nc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCC3)nc2[nH]cc(C#N)c12
InChIInChI=1S/C24H27N7O3/c1-3-14(2)27-22-19-15(12-25)13-26-21(19)29-24(30-22)28-18-5-4-17(16-6-9-34-20(16)18)23(32)31-7-10-33-11-8-31/h4-5,13-14H,3,6-11H2,1-2H3,(H3,26,27,28,29,30)/t14-/m1/s1
InChIKeyYYVFGPGMCYSWBA-CQSZACIVSA-N
MW461.53 g/mol
LogP3.19
Rot. Bonds6

About 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 154648681) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID154648681
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC[C@@H](C)Nc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCC3)nc2[nH]cc(C#N)c12
InChIInChI=1S/C24H27N7O3/c1-3-14(2)27-22-19-15(12-25)13-26-21(19)29-24(30-22)28-18-5-4-17(16-6-9-34-20(16)18)23(32)31-7-10-33-11-8-31/h4-5,13-14H,3,6-11H2,1-2H3,(H3,26,27,28,29,30)/t14-/m1/s1
InChIKeyYYVFGPGMCYSWBA-CQSZACIVSA-N
XLogP3.19
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-(cyclohexylamino)-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648803
2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648748
4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648673
[7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648923
4-(cyclohexylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648771
[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
CID 167132088
[7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 164997986
[5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 155287620
[7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648762
4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118998
[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 122490621
[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
CID 154649055

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 154648681) is 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC[C@@H](C)Nc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCC3)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is YYVFGPGMCYSWBA-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-3-14(2)27-22-19-15(12-25)13-26-21(19)29-24(30-22)28-18-5-4-17(16-6-9-34-20(16)18)23(32)31-7-10-33-11-8-31/h4-5,13-14H,3,6-11H2,1-2H3,(H3,26,27,28,29,30)/t14-/m1/s1.
What are the key properties of 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154648681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).