2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile

C30H34N8O3S — CID 137384587

IUPAC2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile
SMILESC=C(/C(=C(C)\N=C\C)c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C3CCCC3C#N)c2n1)C1CC1
InChIInChI=1S/C30H34N8O3S/c1-5-32-19(4)26(18(3)20-10-11-20)27-35-17-24-29(37-27)38(25-9-7-8-21(25)14-31)30(39)28(36-24)34-15-22-12-13-23(16-33-22)42(40,41)6-2/h5,12-13,16-17,20-21,25H,3,6-11,15H2,1-2,4H3,(H,34,36)/b26-19+,32-5+
InChIKeyMQANBVSCLQZSSS-OFQALQEXSA-N
MW586.72 g/mol
LogP4.64
Rot. Bonds10

About 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile

2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile (PubChem CID 137384587) has the molecular formula C30H34N8O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile
PubChem CID137384587
Molecular FormulaC30H34N8O3S
Molecular Weight586.72 g/mol
Exact Mass586.25
IUPAC Name2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile
SMILESC=C(/C(=C(C)\N=C\C)c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C3CCCC3C#N)c2n1)C1CC1
InChIInChI=1S/C30H34N8O3S/c1-5-32-19(4)26(18(3)20-10-11-20)27-35-17-24-29(37-27)38(25-9-7-8-21(25)14-31)30(39)28(36-24)34-15-22-12-13-23(16-33-22)42(40,41)6-2/h5,12-13,16-17,20-21,25H,3,6-11,15H2,1-2,4H3,(H,34,36)/b26-19+,32-5+
InChIKeyMQANBVSCLQZSSS-OFQALQEXSA-N
XLogP4.64
TPSA155.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile (CID 137384587) is 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile is C=C(/C(=C(C)\N=C\C)c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C3CCCC3C#N)c2n1)C1CC1.
What is the InChIKey of 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile?
The InChIKey is MQANBVSCLQZSSS-OFQALQEXSA-N. The full InChI is InChI=1S/C30H34N8O3S/c1-5-32-19(4)26(18(3)20-10-11-20)27-35-17-24-29(37-27)38(25-9-7-8-21(25)14-31)30(39)28(36-24)34-15-22-12-13-23(16-33-22)42(40,41)6-2/h5,12-13,16-17,20-21,25H,3,6-11,15H2,1-2,4H3,(H,34,36)/b26-19+,32-5+.
What are the key properties of 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile?
2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile has a molecular weight of 586.72 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3E)-2-cyclopropyl-4-(ethylideneamino)penta-1,3-dien-3-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 137384587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).