1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C23H25ClN8O2 — CID 166697912

IUPAC1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(OCc2ncc[nH]2)c(Cl)c1)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C23H25ClN8O2/c1-2-19(33)32-9-3-4-15(11-32)31-23-20(22(26)29-13-30-23)21(25)14-5-6-17(16(24)10-14)34-12-18-27-7-8-28-18/h2,5-8,10,13,15,25H,1,3-4,9,11-12H2,(H,27,28)(H3,26,29,30,31)/b25-21+/t15-/m1/s1
InChIKeyIUHHNBDVINKFPN-YUBSNBEWSA-N
MW480.96 g/mol
LogP3.02
Rot. Bonds8

About 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166697912) has the molecular formula C23H25ClN8O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID166697912
Molecular FormulaC23H25ClN8O2
Molecular Weight480.96 g/mol
Exact Mass480.18
IUPAC Name1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(OCc2ncc[nH]2)c(Cl)c1)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C23H25ClN8O2/c1-2-19(33)32-9-3-4-15(11-32)31-23-20(22(26)29-13-30-23)21(25)14-5-6-17(16(24)10-14)34-12-18-27-7-8-28-18/h2,5-8,10,13,15,25H,1,3-4,9,11-12H2,(H,27,28)(H3,26,29,30,31)/b25-21+/t15-/m1/s1
InChIKeyIUHHNBDVINKFPN-YUBSNBEWSA-N
XLogP3.02
TPSA145.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 166697912) is 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(OCc2ncc[nH]2)c(Cl)c1)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)C=C)C1.
What is the InChIKey of 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IUHHNBDVINKFPN-YUBSNBEWSA-N. The full InChI is InChI=1S/C23H25ClN8O2/c1-2-19(33)32-9-3-4-15(11-32)31-23-20(22(26)29-13-30-23)21(25)14-5-6-17(16(24)10-14)34-12-18-27-7-8-28-18/h2,5-8,10,13,15,25H,1,3-4,9,11-12H2,(H,27,28)(H3,26,29,30,31)/b25-21+/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 480.96 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166697912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).