(4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C25H23F2N5OS — CID 155535910

IUPAC(4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(F)c(F)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C25H23F2N5OS/c26-19-6-5-15(13-20(19)27)22-17-3-1-2-4-18(17)25(33)32(30-22)16-7-10-31(11-8-16)24-23-21(9-12-34-23)28-14-29-24/h1-2,5-6,9,12-14,16-18H,3-4,7-8,10-11H2/t17-,18+/m0/s1
InChIKeyAMTYJRVSCJZKRX-ZWKOTPCHSA-N
MW479.56 g/mol
LogP4.77
Rot. Bonds3

About (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 155535910) has the molecular formula C25H23F2N5OS and a molecular weight of 479.56 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID155535910
Molecular FormulaC25H23F2N5OS
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name(4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(F)c(F)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C25H23F2N5OS/c26-19-6-5-15(13-20(19)27)22-17-3-1-2-4-18(17)25(33)32(30-22)16-7-10-31(11-8-16)24-23-21(9-12-34-23)28-14-29-24/h1-2,5-6,9,12-14,16-18H,3-4,7-8,10-11H2/t17-,18+/m0/s1
InChIKeyAMTYJRVSCJZKRX-ZWKOTPCHSA-N
XLogP4.77
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 155535910) is (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(F)c(F)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is AMTYJRVSCJZKRX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H23F2N5OS/c26-19-6-5-15(13-20(19)27)22-17-3-1-2-4-18(17)25(33)32(30-22)16-7-10-31(11-8-16)24-23-21(9-12-34-23)28-14-29-24/h1-2,5-6,9,12-14,16-18H,3-4,7-8,10-11H2/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 479.56 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-difluorophenyl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 155535910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).