[4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone

C21H27N5O4 — CID 138674696

IUPAC[4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3cnc(N)cc3OC)CC2)ncc1OCC1CC1
InChIInChI=1S/C21H27N5O4/c1-28-17-10-20(22)24-11-16(17)25-5-7-26(8-6-25)21(27)15-9-18(29-2)19(12-23-15)30-13-14-3-4-14/h9-12,14H,3-8,13H2,1-2H3,(H2,22,24)
InChIKeyKMWYZQPHTXYBDA-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.83
Rot. Bonds7

About [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone

[4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone (PubChem CID 138674696) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone
PubChem CID138674696
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name[4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3cnc(N)cc3OC)CC2)ncc1OCC1CC1
InChIInChI=1S/C21H27N5O4/c1-28-17-10-20(22)24-11-16(17)25-5-7-26(8-6-25)21(27)15-9-18(29-2)19(12-23-15)30-13-14-3-4-14/h9-12,14H,3-8,13H2,1-2H3,(H2,22,24)
InChIKeyKMWYZQPHTXYBDA-UHFFFAOYSA-N
XLogP1.83
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone?
The IUPAC name of [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone (CID 138674696) is [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone.
What is the SMILES notation for [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone?
The canonical SMILES for [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone is COc1cc(C(=O)N2CCN(c3cnc(N)cc3OC)CC2)ncc1OCC1CC1.
What is the InChIKey of [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone?
The InChIKey is KMWYZQPHTXYBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-28-17-10-20(22)24-11-16(17)25-5-7-26(8-6-25)21(27)15-9-18(29-2)19(12-23-15)30-13-14-3-4-14/h9-12,14H,3-8,13H2,1-2H3,(H2,22,24).
What are the key properties of [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone?
[4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone has a molecular weight of 413.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]methanone is sourced from PubChem (CID 138674696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).