4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H21N7O3 — CID 155022221

IUPAC4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCNc1nc(Nc2cc3c(cc2OC)NC(=O)C(C)(C)O3)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H21N7O3/c1-5-22-16-15-10(8-21)9-23-17(15)27-19(26-16)25-11-7-14-12(6-13(11)29-4)24-18(28)20(2,3)30-14/h6-7,9H,5H2,1-4H3,(H,24,28)(H3,22,23,25,26,27)
InChIKeyBLVOZMOPGMMERS-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.12
Rot. Bonds5

About 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155022221) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155022221
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCNc1nc(Nc2cc3c(cc2OC)NC(=O)C(C)(C)O3)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H21N7O3/c1-5-22-16-15-10(8-21)9-23-17(15)27-19(26-16)25-11-7-14-12(6-13(11)29-4)24-18(28)20(2,3)30-14/h6-7,9H,5H2,1-4H3,(H,24,28)(H3,22,23,25,26,27)
InChIKeyBLVOZMOPGMMERS-UHFFFAOYSA-N
XLogP3.12
TPSA136.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155022221) is 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCNc1nc(Nc2cc3c(cc2OC)NC(=O)C(C)(C)O3)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is BLVOZMOPGMMERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-5-22-16-15-10(8-21)9-23-17(15)27-19(26-16)25-11-7-14-12(6-13(11)29-4)24-18(28)20(2,3)30-14/h6-7,9H,5H2,1-4H3,(H,24,28)(H3,22,23,25,26,27).
What are the key properties of 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 407.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155022221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).