2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride

C20H27Cl2N9O2 — CID 155200040

IUPAC2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride
SMILES[H]/N=C(\Cl)c1cnc(Nc2cn(C3CCN(C(=O)N4CCOCC4)CC3)nc2Cl)nc1NCC
InChIInChI=1S/C20H27Cl2N9O2/c1-2-24-18-14(16(21)23)11-25-19(27-18)26-15-12-31(28-17(15)22)13-3-5-29(6-4-13)20(32)30-7-9-33-10-8-30/h11-13,23H,2-10H2,1H3,(H2,24,25,26,27)/b23-16-
InChIKeyISPPOHNZFIDNBP-KQWNVCNZSA-N
MW496.40 g/mol
LogP3.16
Rot. Bonds6

About 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride

2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride (PubChem CID 155200040) has the molecular formula C20H27Cl2N9O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride.

Molecular Properties

Compound Name2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride
PubChem CID155200040
Molecular FormulaC20H27Cl2N9O2
Molecular Weight496.40 g/mol
Exact Mass495.17
IUPAC Name2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride
SMILES[H]/N=C(\Cl)c1cnc(Nc2cn(C3CCN(C(=O)N4CCOCC4)CC3)nc2Cl)nc1NCC
InChIInChI=1S/C20H27Cl2N9O2/c1-2-24-18-14(16(21)23)11-25-19(27-18)26-15-12-31(28-17(15)22)13-3-5-29(6-4-13)20(32)30-7-9-33-10-8-30/h11-13,23H,2-10H2,1H3,(H2,24,25,26,27)/b23-16-
InChIKeyISPPOHNZFIDNBP-KQWNVCNZSA-N
XLogP3.16
TPSA124.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 138710500
[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 138710508
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 170317913
5-chloro-N-(3-chloro-1-cyclopropylpyrazol-4-yl)-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138710573
3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 165008450
[3-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 138710565
2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943343
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
CID 167132088
4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one
CID 155270562
4-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270101
[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
CID 58235658

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride?
The IUPAC name of 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride (CID 155200040) is 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride.
What is the SMILES notation for 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride?
The canonical SMILES for 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride is [H]/N=C(\Cl)c1cnc(Nc2cn(C3CCN(C(=O)N4CCOCC4)CC3)nc2Cl)nc1NCC.
What is the InChIKey of 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride?
The InChIKey is ISPPOHNZFIDNBP-KQWNVCNZSA-N. The full InChI is InChI=1S/C20H27Cl2N9O2/c1-2-24-18-14(16(21)23)11-25-19(27-18)26-15-12-31(28-17(15)22)13-3-5-29(6-4-13)20(32)30-7-9-33-10-8-30/h11-13,23H,2-10H2,1H3,(H2,24,25,26,27)/b23-16-.
What are the key properties of 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride?
2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride has a molecular weight of 496.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride is sourced from PubChem (CID 155200040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).