N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C24H31ClN6O4 — CID 91127345

IUPACN-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCCOC(O)c1c(N2CCC(CNC(=O)C3(NC(=O)c4cncnc4)CC3)CC2)cc(C)nc1Cl
InChIInChI=1S/C24H31ClN6O4/c1-3-35-22(33)19-18(10-15(2)29-20(19)25)31-8-4-16(5-9-31)11-28-23(34)24(6-7-24)30-21(32)17-12-26-14-27-13-17/h10,12-14,16,22,33H,3-9,11H2,1-2H3,(H,28,34)(H,30,32)
InChIKeyHBIODBOBNDYWLY-UHFFFAOYSA-N
MW503.00 g/mol
LogP2.16
Rot. Bonds9

About N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 91127345) has the molecular formula C24H31ClN6O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID91127345
Molecular FormulaC24H31ClN6O4
Molecular Weight503.00 g/mol
Exact Mass502.21
IUPAC NameN-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCCOC(O)c1c(N2CCC(CNC(=O)C3(NC(=O)c4cncnc4)CC3)CC2)cc(C)nc1Cl
InChIInChI=1S/C24H31ClN6O4/c1-3-35-22(33)19-18(10-15(2)29-20(19)25)31-8-4-16(5-9-31)11-28-23(34)24(6-7-24)30-21(32)17-12-26-14-27-13-17/h10,12-14,16,22,33H,3-9,11H2,1-2H3,(H,28,34)(H,30,32)
InChIKeyHBIODBOBNDYWLY-UHFFFAOYSA-N
XLogP2.16
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 91127345) is N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is CCOC(O)c1c(N2CCC(CNC(=O)C3(NC(=O)c4cncnc4)CC3)CC2)cc(C)nc1Cl.
What is the InChIKey of N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is HBIODBOBNDYWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O4/c1-3-35-22(33)19-18(10-15(2)29-20(19)25)31-8-4-16(5-9-31)11-28-23(34)24(6-7-24)30-21(32)17-12-26-14-27-13-17/h10,12-14,16,22,33H,3-9,11H2,1-2H3,(H,28,34)(H,30,32).
What are the key properties of N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91127345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).