[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone

C26H29N5O2 — CID 71137167

IUPAC[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone
SMILESNc1cc(-c2ccc3ncoc3c2)c(C2CC2)nc1N1CCN(C(=O)C2CC2)[C@H](C2CC2)C1
InChIInChI=1S/C26H29N5O2/c27-20-12-19(18-7-8-21-23(11-18)33-14-28-21)24(16-3-4-16)29-25(20)30-9-10-31(26(32)17-5-6-17)22(13-30)15-1-2-15/h7-8,11-12,14-17,22H,1-6,9-10,13,27H2/t22-/m0/s1
InChIKeyOJCUOBMLFZCZSE-QFIPXVFZSA-N
MW443.55 g/mol
LogP4.19
Rot. Bonds5

About [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone

[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone (PubChem CID 71137167) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone
PubChem CID71137167
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone
SMILESNc1cc(-c2ccc3ncoc3c2)c(C2CC2)nc1N1CCN(C(=O)C2CC2)[C@H](C2CC2)C1
InChIInChI=1S/C26H29N5O2/c27-20-12-19(18-7-8-21-23(11-18)33-14-28-21)24(16-3-4-16)29-25(20)30-9-10-31(26(32)17-5-6-17)22(13-30)15-1-2-15/h7-8,11-12,14-17,22H,1-6,9-10,13,27H2/t22-/m0/s1
InChIKeyOJCUOBMLFZCZSE-QFIPXVFZSA-N
XLogP4.19
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 90301662
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 78013534
5-(2-aminopyrimidin-4-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 86728547
1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 71135469
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(6-ethenylpyridazin-4-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-2-methoxyethanone
CID 89304917
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenylquinazolin-5-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-hydroxypropan-1-one
CID 89304690
5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288535
4-[5-amino-2-cyclopropyl-6-[(3R)-3-cyclopropyl-4-(1-cyclopropylethenyl)piperazin-1-yl]-3-pyridinyl]-6-(2-aminoethyl)pyrimidin-2-amine
CID 89307519
N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
CID 89288280
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
1-[5-amino-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-8-cyclopropyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 71137204

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone (CID 71137167) is [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone is Nc1cc(-c2ccc3ncoc3c2)c(C2CC2)nc1N1CCN(C(=O)C2CC2)[C@H](C2CC2)C1.
What is the InChIKey of [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone?
The InChIKey is OJCUOBMLFZCZSE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O2/c27-20-12-19(18-7-8-21-23(11-18)33-14-28-21)24(16-3-4-16)29-25(20)30-9-10-31(26(32)17-5-6-17)22(13-30)15-1-2-15/h7-8,11-12,14-17,22H,1-6,9-10,13,27H2/t22-/m0/s1.
What are the key properties of [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone?
[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone has a molecular weight of 443.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 71137167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).