4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H22FN7O3 — CID 142416410

IUPAC4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1nc(NC2CC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C22H22FN7O3/c1-32-17-8-14(21(31)30-4-6-33-7-5-30)15(23)9-16(17)27-22-28-19-18(12(10-24)11-25-19)20(29-22)26-13-2-3-13/h8-9,11,13H,2-7H2,1H3,(H3,25,26,27,28,29)
InChIKeyAPRIWJJTBVLOEB-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.77
Rot. Bonds6

About 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142416410) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID142416410
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1nc(NC2CC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C22H22FN7O3/c1-32-17-8-14(21(31)30-4-6-33-7-5-30)15(23)9-16(17)27-22-28-19-18(12(10-24)11-25-19)20(29-22)26-13-2-3-13/h8-9,11,13H,2-7H2,1H3,(H3,25,26,27,28,29)
InChIKeyAPRIWJJTBVLOEB-UHFFFAOYSA-N
XLogP2.77
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142416410) is 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1nc(NC2CC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is APRIWJJTBVLOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-32-17-8-14(21(31)30-4-6-33-7-5-30)15(23)9-16(17)27-22-28-19-18(12(10-24)11-25-19)20(29-22)26-13-2-3-13/h8-9,11,13H,2-7H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 451.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142416410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).