N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide

C30H36FN9O3 — CID 154956666

IUPACN-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC2N=CC(F)=C(n3cc(CN(C)C)c(-c4ccccc4)n3)N2C)c(OC)nc1N1CCOCC1
InChIInChI=1S/C30H36FN9O3/c1-6-25(41)33-23-16-24(28(42-5)35-27(23)39-12-14-43-15-13-39)34-30-32-17-22(31)29(38(30)4)40-19-21(18-37(2)3)26(36-40)20-10-8-7-9-11-20/h6-11,16-17,19,30,34H,1,12-15,18H2,2-5H3,(H,33,41)
InChIKeyLDMNVFQQLRXHMG-UHFFFAOYSA-N
MW589.68 g/mol
LogP3.48
Rot. Bonds10

About N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide

N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide (PubChem CID 154956666) has the molecular formula C30H36FN9O3 and a molecular weight of 589.68 g/mol. Its IUPAC name is N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
PubChem CID154956666
Molecular FormulaC30H36FN9O3
Molecular Weight589.68 g/mol
Exact Mass589.29
IUPAC NameN-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC2N=CC(F)=C(n3cc(CN(C)C)c(-c4ccccc4)n3)N2C)c(OC)nc1N1CCOCC1
InChIInChI=1S/C30H36FN9O3/c1-6-25(41)33-23-16-24(28(42-5)35-27(23)39-12-14-43-15-13-39)34-30-32-17-22(31)29(38(30)4)40-19-21(18-37(2)3)26(36-40)20-10-8-7-9-11-20/h6-11,16-17,19,30,34H,1,12-15,18H2,2-5H3,(H,33,41)
InChIKeyLDMNVFQQLRXHMG-UHFFFAOYSA-N
XLogP3.48
TPSA112.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 53.48
H-Bond Donors ≤ 52
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-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide (CID 154956666) is N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(NC2N=CC(F)=C(n3cc(CN(C)C)c(-c4ccccc4)n3)N2C)c(OC)nc1N1CCOCC1.
What is the InChIKey of N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
The InChIKey is LDMNVFQQLRXHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O3/c1-6-25(41)33-23-16-24(28(42-5)35-27(23)39-12-14-43-15-13-39)34-30-32-17-22(31)29(38(30)4)40-19-21(18-37(2)3)26(36-40)20-10-8-7-9-11-20/h6-11,16-17,19,30,34H,1,12-15,18H2,2-5H3,(H,33,41).
What are the key properties of N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide has a molecular weight of 589.68 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 154956666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).