5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol

C21H25N7O2 — CID 139536414

IUPAC5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCOc1cc(-c2ccc(-c3cnc(N4CC[C@H](NC(C)C)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C21H25N7O2/c1-13(2)25-15-6-7-28(11-15)21-22-10-18(26-27-21)16-5-4-14(8-19(16)29)17-9-20(30-3)24-12-23-17/h4-5,8-10,12-13,15,25,29H,6-7,11H2,1-3H3/t15-/m0/s1
InChIKeyOWQWNVPSSIAMAV-HNNXBMFYSA-N
MW407.48 g/mol
LogP2.29
Rot. Bonds6

About 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol

5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol (PubChem CID 139536414) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
PubChem CID139536414
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCOc1cc(-c2ccc(-c3cnc(N4CC[C@H](NC(C)C)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C21H25N7O2/c1-13(2)25-15-6-7-28(11-15)21-22-10-18(26-27-21)16-5-4-14(8-19(16)29)17-9-20(30-3)24-12-23-17/h4-5,8-10,12-13,15,25,29H,6-7,11H2,1-3H3/t15-/m0/s1
InChIKeyOWQWNVPSSIAMAV-HNNXBMFYSA-N
XLogP2.29
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol (CID 139536414) is 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol is COc1cc(-c2ccc(-c3cnc(N4CC[C@H](NC(C)C)C4)nn3)c(O)c2)ncn1.
What is the InChIKey of 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
The InChIKey is OWQWNVPSSIAMAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-13(2)25-15-6-7-28(11-15)21-22-10-18(26-27-21)16-5-4-14(8-19(16)29)17-9-20(30-3)24-12-23-17/h4-5,8-10,12-13,15,25,29H,6-7,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 407.48 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 139536414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).