difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate

C27H41F2N7O3 — CID 142960343

IUPACdifluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESFCF.[H]/N=C(\C)c1nc(N2CCC(C(=O)OCC)CC2)nc(Nc2cc(C)ccn2)c1NCCOCCCC
InChIInChI=1S/C26H39N7O3.CH2F2/c1-5-7-15-35-16-12-29-23-22(19(4)27)31-26(32-24(23)30-21-17-18(3)8-11-28-21)33-13-9-20(10-14-33)25(34)36-6-2;2-1-3/h8,11,17,20,27,29H,5-7,9-10,12-16H2,1-4H3,(H,28,30,31,32);1H2/b27-19+;
InChIKeyJNNCXDUTTLGEAK-MHJOWNCHSA-N
MW549.67 g/mol
LogP5.20
Rot. Bonds13

About difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate

difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 142960343) has the molecular formula C27H41F2N7O3 and a molecular weight of 549.67 g/mol. Its IUPAC name is difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namedifluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID142960343
Molecular FormulaC27H41F2N7O3
Molecular Weight549.67 g/mol
Exact Mass549.32
IUPAC Namedifluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESFCF.[H]/N=C(\C)c1nc(N2CCC(C(=O)OCC)CC2)nc(Nc2cc(C)ccn2)c1NCCOCCCC
InChIInChI=1S/C26H39N7O3.CH2F2/c1-5-7-15-35-16-12-29-23-22(19(4)27)31-26(32-24(23)30-21-17-18(3)8-11-28-21)33-13-9-20(10-14-33)25(34)36-6-2;2-1-3/h8,11,17,20,27,29H,5-7,9-10,12-16H2,1-4H3,(H,28,30,31,32);1H2/b27-19+;
InChIKeyJNNCXDUTTLGEAK-MHJOWNCHSA-N
XLogP5.20
TPSA125.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(1-(2-ethoxyethyl)-3-methyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-4-carboxylic acid
CID 46888738
N-[3-[[5-Cyclopropyl-2-[[6-(4-morpholinyl)-3-pyridinyl]amino]-4-pyrimidinyl]amino]propyl]cyclobutanecarboxamide
CID 59225285
4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 78320151
1-[4-[2-Morpholin-4-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685483
5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151063514
5-[[4-[3-(2-Methoxyethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151426388
2-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 90456031
N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117610008
4-amino-1-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-4-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56672712
1-[6-[6-Amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylurea
CID 168279834
5-[[4-[3-(2-Morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150527482
oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 56650541

Frequently Asked Questions

What is the IUPAC name of difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate (CID 142960343) is difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate is FCF.[H]/N=C(\C)c1nc(N2CCC(C(=O)OCC)CC2)nc(Nc2cc(C)ccn2)c1NCCOCCCC.
What is the InChIKey of difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is JNNCXDUTTLGEAK-MHJOWNCHSA-N. The full InChI is InChI=1S/C26H39N7O3.CH2F2/c1-5-7-15-35-16-12-29-23-22(19(4)27)31-26(32-24(23)30-21-17-18(3)8-11-28-21)33-13-9-20(10-14-33)25(34)36-6-2;2-1-3/h8,11,17,20,27,29H,5-7,9-10,12-16H2,1-4H3,(H,28,30,31,32);1H2/b27-19+;.
What are the key properties of difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 142960343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).