N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide

C22H24ClN5O2 — CID 134282816

IUPACN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C22H24ClN5O2/c1-2-18(29)27-13-7-9-14(10-8-13)28-22-19-16(11-24-21(19)25-12-26-22)20(30)15-5-3-4-6-17(15)23/h3-6,11-14H,2,7-10H2,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyUQRHAHONYYDCQD-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.09
Rot. Bonds6

About N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide

N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide (PubChem CID 134282816) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
PubChem CID134282816
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C22H24ClN5O2/c1-2-18(29)27-13-7-9-14(10-8-13)28-22-19-16(11-24-21(19)25-12-26-22)20(30)15-5-3-4-6-17(15)23/h3-6,11-14H,2,7-10H2,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyUQRHAHONYYDCQD-UHFFFAOYSA-N
XLogP4.09
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The IUPAC name of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide (CID 134282816) is N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide is CCC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.
What is the InChIKey of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The InChIKey is UQRHAHONYYDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-2-18(29)27-13-7-9-14(10-8-13)28-22-19-16(11-24-21(19)25-12-26-22)20(30)15-5-3-4-6-17(15)23/h3-6,11-14H,2,7-10H2,1H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide has a molecular weight of 425.92 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 134282816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).