[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone

C25H26N6O3 — CID 71233798

IUPAC[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCOCc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCCOCC5)cc4c3)n2)c1
InChIInChI=1S/C25H26N6O3/c1-33-16-17-5-7-26-22(13-17)21-6-8-27-25(30-21)28-19-3-4-20-18(14-19)15-23(29-20)24(32)31-9-2-11-34-12-10-31/h3-8,13-15,29H,2,9-12,16H2,1H3,(H,27,28,30)
InChIKeyOQKOLQCSXVWFTC-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.77
Rot. Bonds6

About [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone

[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 71233798) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID71233798
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCOCc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCCOCC5)cc4c3)n2)c1
InChIInChI=1S/C25H26N6O3/c1-33-16-17-5-7-26-22(13-17)21-6-8-27-25(30-21)28-19-3-4-20-18(14-19)15-23(29-20)24(32)31-9-2-11-34-12-10-31/h3-8,13-15,29H,2,9-12,16H2,1H3,(H,27,28,30)
InChIKeyOQKOLQCSXVWFTC-UHFFFAOYSA-N
XLogP3.77
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone (CID 71233798) is [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone is COCc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCCOCC5)cc4c3)n2)c1.
What is the InChIKey of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is OQKOLQCSXVWFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-33-16-17-5-7-26-22(13-17)21-6-8-27-25(30-21)28-19-3-4-20-18(14-19)15-23(29-20)24(32)31-9-2-11-34-12-10-31/h3-8,13-15,29H,2,9-12,16H2,1H3,(H,27,28,30).
What are the key properties of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone?
[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 458.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 71233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).