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

C29H32FN9O3 — CID 153087608

IUPACN-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)nc1N1CCOCC1
InChIInChI=1S/C29H32FN9O3/c1-5-24(40)32-22-15-23(28(41-4)34-27(22)38-11-13-42-14-12-38)33-29-31-16-21(30)26(35-29)39-18-20(17-37(2)3)25(36-39)19-9-7-6-8-10-19/h5-10,15-16,18H,1,11-14,17H2,2-4H3,(H,32,40)(H,31,33,35)
InChIKeyVOMZDVUUWNOUPS-UHFFFAOYSA-N
MW573.63 g/mol
LogP3.64
Rot. Bonds10

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

N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide (PubChem CID 153087608) has the molecular formula C29H32FN9O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
PubChem CID153087608
Molecular FormulaC29H32FN9O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC NameN-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)nc1N1CCOCC1
InChIInChI=1S/C29H32FN9O3/c1-5-24(40)32-22-15-23(28(41-4)34-27(22)38-11-13-42-14-12-38)33-29-31-16-21(30)26(35-29)39-18-20(17-37(2)3)25(36-39)19-9-7-6-8-10-19/h5-10,15-16,18H,1,11-14,17H2,2-4H3,(H,32,40)(H,31,33,35)
InChIKeyVOMZDVUUWNOUPS-UHFFFAOYSA-N
XLogP3.64
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 53.64
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-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide (CID 153087608) is N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)nc1N1CCOCC1.
What is the InChIKey of N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
The InChIKey is VOMZDVUUWNOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O3/c1-5-24(40)32-22-15-23(28(41-4)34-27(22)38-11-13-42-14-12-38)33-29-31-16-21(30)26(35-29)39-18-20(17-37(2)3)25(36-39)19-9-7-6-8-10-19/h5-10,15-16,18H,1,11-14,17H2,2-4H3,(H,32,40)(H,31,33,35).
What are the key properties of N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?
N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide has a molecular weight of 573.63 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 153087608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).