N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide

C27H29F2N9O2 — CID 174029094

IUPACN-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NC1CCN(c2nc(NC(=CN)/C=N/C)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)CC1
InChIInChI=1S/C27H29F2N9O2/c1-16-6-9-32-27(34-16)40-23-5-4-18(12-22(23)29)21-15-33-26(36-20(13-30)14-31-3)37-24(21)38-10-7-19(8-11-38)35-25(39)17(2)28/h4-6,9,12-15,19H,2,7-8,10-11,30H2,1,3H3,(H,35,39)(H,33,36,37)/b20-13?,31-14+
InChIKeyPZODITNNZIUORI-PZFOKEEXSA-N
MW549.59 g/mol
LogP3.65
Rot. Bonds9

About N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide

N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide (PubChem CID 174029094) has the molecular formula C27H29F2N9O2 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide
PubChem CID174029094
Molecular FormulaC27H29F2N9O2
Molecular Weight549.59 g/mol
Exact Mass549.24
IUPAC NameN-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NC1CCN(c2nc(NC(=CN)/C=N/C)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)CC1
InChIInChI=1S/C27H29F2N9O2/c1-16-6-9-32-27(34-16)40-23-5-4-18(12-22(23)29)21-15-33-26(36-20(13-30)14-31-3)37-24(21)38-10-7-19(8-11-38)35-25(39)17(2)28/h4-6,9,12-15,19H,2,7-8,10-11,30H2,1,3H3,(H,35,39)(H,33,36,37)/b20-13?,31-14+
InChIKeyPZODITNNZIUORI-PZFOKEEXSA-N
XLogP3.65
TPSA143.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide (CID 174029094) is N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NC1CCN(c2nc(NC(=CN)/C=N/C)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)CC1.
What is the InChIKey of N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide?
The InChIKey is PZODITNNZIUORI-PZFOKEEXSA-N. The full InChI is InChI=1S/C27H29F2N9O2/c1-16-6-9-32-27(34-16)40-23-5-4-18(12-22(23)29)21-15-33-26(36-20(13-30)14-31-3)37-24(21)38-10-7-19(8-11-38)35-25(39)17(2)28/h4-6,9,12-15,19H,2,7-8,10-11,30H2,1,3H3,(H,35,39)(H,33,36,37)/b20-13?,31-14+.
What are the key properties of N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide?
N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide has a molecular weight of 549.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 174029094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).