N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide

C31H34Cl2N8O4 — CID 135180173

IUPACN-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CN(c2cnn(C)c2)C[C@H]1Nc1cc2c(NC3CCOC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H34Cl2N8O4/c1-5-27(42)38-23-15-41(19-12-35-40(2)13-19)14-22(23)37-26-9-20-17(11-34-26)8-21(39-31(20)36-18-6-7-45-16-18)28-29(32)24(43-3)10-25(44-4)30(28)33/h5,8-13,18,22-23H,1,6-7,14-16H2,2-4H3,(H,34,37)(H,36,39)(H,38,42)/t18?,22-,23+/m1/s1
InChIKeyBBYLSESIWFDGNB-ZPUYXXQXSA-N
MW653.57 g/mol
LogP4.53
Rot. Bonds10

About N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 135180173) has the molecular formula C31H34Cl2N8O4 and a molecular weight of 653.57 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID135180173
Molecular FormulaC31H34Cl2N8O4
Molecular Weight653.57 g/mol
Exact Mass652.21
IUPAC NameN-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CN(c2cnn(C)c2)C[C@H]1Nc1cc2c(NC3CCOC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H34Cl2N8O4/c1-5-27(42)38-23-15-41(19-12-35-40(2)13-19)14-22(23)37-26-9-20-17(11-34-26)8-21(39-31(20)36-18-6-7-45-16-18)28-29(32)24(43-3)10-25(44-4)30(28)33/h5,8-13,18,22-23H,1,6-7,14-16H2,2-4H3,(H,34,37)(H,36,39)(H,38,42)/t18?,22-,23+/m1/s1
InChIKeyBBYLSESIWFDGNB-ZPUYXXQXSA-N
XLogP4.53
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide (CID 135180173) is N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CN(c2cnn(C)c2)C[C@H]1Nc1cc2c(NC3CCOC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is BBYLSESIWFDGNB-ZPUYXXQXSA-N. The full InChI is InChI=1S/C31H34Cl2N8O4/c1-5-27(42)38-23-15-41(19-12-35-40(2)13-19)14-22(23)37-26-9-20-17(11-34-26)8-21(39-31(20)36-18-6-7-45-16-18)28-29(32)24(43-3)10-25(44-4)30(28)33/h5,8-13,18,22-23H,1,6-7,14-16H2,2-4H3,(H,34,37)(H,36,39)(H,38,42)/t18?,22-,23+/m1/s1.
What are the key properties of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?
N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 653.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135180173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).