2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol

C23H26N6O2 — CID 167503504

IUPAC2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N4CC[C@H](NCC5CC5)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C23H26N6O2/c1-31-23-11-20(25-14-26-23)16-4-5-18(21(30)10-16)19-6-7-22(28-27-19)29-9-8-17(13-29)24-12-15-2-3-15/h4-7,10-11,14-15,17,24,30H,2-3,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyBRFAWUNHZCESEB-KRWDZBQOSA-N
MW418.50 g/mol
LogP2.89
Rot. Bonds7

About 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol

2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 167503504) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID167503504
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N4CC[C@H](NCC5CC5)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C23H26N6O2/c1-31-23-11-20(25-14-26-23)16-4-5-18(21(30)10-16)19-6-7-22(28-27-19)29-9-8-17(13-29)24-12-15-2-3-15/h4-7,10-11,14-15,17,24,30H,2-3,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyBRFAWUNHZCESEB-KRWDZBQOSA-N
XLogP2.89
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 167503531
5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol
CID 167504128
2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504035
5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 139536414
5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-methyl-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol
CID 167503702
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
CID 167503507
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167504154
4-[4-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 167503745
5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
CID 167504145
2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 167441442

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol (CID 167503504) is 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2ccc(-c3ccc(N4CC[C@H](NCC5CC5)C4)nn3)c(O)c2)ncn1.
What is the InChIKey of 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is BRFAWUNHZCESEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-31-23-11-20(25-14-26-23)16-4-5-18(21(30)10-16)19-6-7-22(28-27-19)29-9-8-17(13-29)24-12-15-2-3-15/h4-7,10-11,14-15,17,24,30H,2-3,8-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 418.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 167503504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).